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Chemical ID: 4718852

Chemical ID:

4718852

Name [?]:

methyl 3-[4-(4-pentylcyclohexyl)phenyl]prop-2-enoate

SMILES [?]:

CCCCCC1CCC(CC1)c2ccc(cc2)C=CC(=O)OC

InChi [?]:

InChI=1/C21H30O2/c1-3-4-5-6-17-7-12-19(13-8-17)20-14-9-18(10-15-20)11-16-21(22)23-2/h9-11,14-17,19H,3-8,12-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,23,2,3,4,5,7,11,14,16,18,8,10,13,17,19,6,15,9,12,20,21,22/E:(7,8)(9,10)(12,13)(14,15)/rA:23nCCCCCCCCCCCCCCCCCCCCOOC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s6s10;s9;s12;d13;s14;d15;d12s16;s15;w18;s19;d20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₃₀O₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1272
Area:	562.088
Solvation:	-1.92496
Coulombic:	-23.2775

Bond Count [?]

All:	24
Single:	19
Double:	5
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	314.462
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.52
LogP (Chemaxon):	5.98

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value