ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5226886

Chemical ID:

5226886

Name [?]:

None

SMILES [?]:

CC1(CCCC2(C1CCC34C2(O3)CCCC4)C)COC

InChi [?]:

InChI=1/C18H30O2/c1-15(13-19-3)8-6-9-16(2)14(15)7-12-17-10-4-5-11-18(16,17)20-17/h14H,4-13H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,17,20,15,14,4,8,3,5,16,13,9,18,7,2,6,10,11,19,12/rA:20cCCCCCCCCCCCOCCCCCCOC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;s6s10;s10s11;s11;s13;s14;s10s15;s6;s2;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₃₀O₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	5

ZAP Information [?]

Total:	7.68476
Area:	438.911
Solvation:	-3.28801
Coulombic:	-18.5699

Bond Count [?]

All:	23
Single:	23
Double:	0
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	278.43
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.97
LogP (Chemaxon):	3.25

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value