ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6660901

Chemical ID:

6660901

Name [?]:

1-[4-[5-(4-acetylphenyl)pentyl]phenyl]butan-1-one

SMILES [?]:

CCCC(=O)c1ccc(cc1)CCCCCc2ccc(cc2)C(=O)C

InChi [?]:

InChI=1/C23H28O2/c1-3-7-23(25)22-16-12-20(13-17-22)9-6-4-5-8-19-10-14-21(15-11-19)18(2)24/h10-17H,3-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,2,14,15,13,3,16,12,18,22,8,10,19,21,7,11,23,17,9,20,6,4,24,5/E:(10,11)(12,13)(14,15)(16,17)/rA:25nCCCCOCCCCCCCCCCCCCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₈O₂
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	12.528
Area:	627.993
Solvation:	-3.17183
Coulombic:	-18.9308

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	336.467
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.58
LogP (Chemaxon):	5.35

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value