3-(3-cyclohexylpropyl)benzoic acid;1-(3-cyclohexylpropyl)-3-propoxybenzene

C34H50O3 — CID 91254679

IUPAC3-(3-cyclohexylpropyl)benzoic acid;1-(3-cyclohexylpropyl)-3-propoxybenzene
SMILESCCCOc1cccc(CCCC2CCCCC2)c1.O=C(O)c1cccc(CCCC2CCCCC2)c1
InChIInChI=1S/C18H28O.C16H22O2/c1-2-14-19-18-13-7-12-17(15-18)11-6-10-16-8-4-3-5-9-16;17-16(18)15-11-5-10-14(12-15)9-4-8-13-6-2-1-3-7-13/h7,12-13,15-16H,2-6,8-11,14H2,1H3;5,10-13H,1-4,6-9H2,(H,17,18)
InChIKeyCBWRWYXNXSHPQH-UHFFFAOYSA-N
MW506.77 g/mol
LogP9.67
Rot. Bonds12

About 3-(3-cyclohexylpropyl)benzoic acid;1-(3-cyclohexylpropyl)-3-propoxybenzene

3-(3-cyclohexylpropyl)benzoic acid;1-(3-cyclohexylpropyl)-3-propoxybenzene (PubChem CID 91254679) has the molecular formula C34H50O3 and a molecular weight of 506.77 g/mol. Its IUPAC name is 3-(3-cyclohexylpropyl)benzoic acid;1-(3-cyclohexylpropyl)-3-propoxybenzene.

Molecular Properties

Compound Name3-(3-cyclohexylpropyl)benzoic acid;1-(3-cyclohexylpropyl)-3-propoxybenzene
PubChem CID91254679
Molecular FormulaC34H50O3
Molecular Weight506.77 g/mol
Exact Mass506.38
IUPAC Name3-(3-cyclohexylpropyl)benzoic acid;1-(3-cyclohexylpropyl)-3-propoxybenzene
SMILESCCCOc1cccc(CCCC2CCCCC2)c1.O=C(O)c1cccc(CCCC2CCCCC2)c1
InChIInChI=1S/C18H28O.C16H22O2/c1-2-14-19-18-13-7-12-17(15-18)11-6-10-16-8-4-3-5-9-16;17-16(18)15-11-5-10-14(12-15)9-4-8-13-6-2-1-3-7-13/h7,12-13,15-16H,2-6,8-11,14H2,1H3;5,10-13H,1-4,6-9H2,(H,17,18)
InChIKeyCBWRWYXNXSHPQH-UHFFFAOYSA-N
XLogP9.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.77
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-cyclopentylheptoxy)-3-nonylbenzene
CID 173313656
1-(3-cyclohexylpropyl)-3-ethoxybenzene
CID 91039884
3-(cyclooctylmethoxy)benzoic acid
CID 58347494
N-cyclohexyl-3-propoxybenzamide
CID 4960053
(3-propoxyphenyl)-(3-propylphenyl)methanone
CID 115812256
3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid
CID 63073190
3-[3-[cyclopentyl(ethyl)amino]propoxy]benzoic acid
CID 63066891
3-[2-[3-(3-cyclohexylpropoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121329
7-(3-propoxyphenyl)heptan-3-one
CID 157062342
(3-propoxyphenoxy)methylcyclooctane
CID 69097441
1-(3-propoxybenzoyl)piperidine-2-carboxylic acid
CID 62406215
1-butoxy-3-[2-(4-methylcyclohexyl)ethyl]benzene
CID 59545229

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclohexylpropyl)benzoic acid;1-(3-cyclohexylpropyl)-3-propoxybenzene?
The IUPAC name of 3-(3-cyclohexylpropyl)benzoic acid;1-(3-cyclohexylpropyl)-3-propoxybenzene (CID 91254679) is 3-(3-cyclohexylpropyl)benzoic acid;1-(3-cyclohexylpropyl)-3-propoxybenzene.
What is the SMILES notation for 3-(3-cyclohexylpropyl)benzoic acid;1-(3-cyclohexylpropyl)-3-propoxybenzene?
The canonical SMILES for 3-(3-cyclohexylpropyl)benzoic acid;1-(3-cyclohexylpropyl)-3-propoxybenzene is CCCOc1cccc(CCCC2CCCCC2)c1.O=C(O)c1cccc(CCCC2CCCCC2)c1.
What is the InChIKey of 3-(3-cyclohexylpropyl)benzoic acid;1-(3-cyclohexylpropyl)-3-propoxybenzene?
The InChIKey is CBWRWYXNXSHPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O.C16H22O2/c1-2-14-19-18-13-7-12-17(15-18)11-6-10-16-8-4-3-5-9-16;17-16(18)15-11-5-10-14(12-15)9-4-8-13-6-2-1-3-7-13/h7,12-13,15-16H,2-6,8-11,14H2,1H3;5,10-13H,1-4,6-9H2,(H,17,18).
What are the key properties of 3-(3-cyclohexylpropyl)benzoic acid;1-(3-cyclohexylpropyl)-3-propoxybenzene?
3-(3-cyclohexylpropyl)benzoic acid;1-(3-cyclohexylpropyl)-3-propoxybenzene has a molecular weight of 506.77 g/mol, XLogP of 9.67, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclohexylpropyl)benzoic acid;1-(3-cyclohexylpropyl)-3-propoxybenzene is sourced from PubChem (CID 91254679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).