1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]-4-propylcyclohexane-1-carboxylic acid

C27H40O2 — CID 67787140

IUPAC1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]-4-propylcyclohexane-1-carboxylic acid
SMILESCCC/C=C/C1CCC(c2ccc(C3(C(=O)O)CCC(CCC)CC3)cc2)CC1
InChIInChI=1S/C27H40O2/c1-3-5-6-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)27(26(28)29)19-17-21(7-4-2)18-20-27/h6,8,13-16,21-23H,3-5,7,9-12,17-20H2,1-2H3,(H,28,29)/b8-6+
InChIKeyZIMBNFPCOLACMU-SOFGYWHQSA-N
MW396.62 g/mol
LogP7.63
Rot. Bonds8

About 1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]-4-propylcyclohexane-1-carboxylic acid

1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]-4-propylcyclohexane-1-carboxylic acid (PubChem CID 67787140) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]-4-propylcyclohexane-1-carboxylic acid
PubChem CID67787140
Molecular FormulaC27H40O2
Molecular Weight396.62 g/mol
Exact Mass396.30
IUPAC Name1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]-4-propylcyclohexane-1-carboxylic acid
SMILESCCC/C=C/C1CCC(c2ccc(C3(C(=O)O)CCC(CCC)CC3)cc2)CC1
InChIInChI=1S/C27H40O2/c1-3-5-6-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)27(26(28)29)19-17-21(7-4-2)18-20-27/h6,8,13-16,21-23H,3-5,7,9-12,17-20H2,1-2H3,(H,28,29)/b8-6+
InChIKeyZIMBNFPCOLACMU-SOFGYWHQSA-N
XLogP7.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(E)-pent-1-enyl]cyclohexyl]-4-(4-propylcyclohexyl)benzene
CID 19899800
4-(4-pent-1-enylcyclohexyl)benzoic acid
CID 54142034
1-chloro-4-[4-[2-(4-pent-1-enylcyclohexyl)ethyl]cyclohexyl]benzene
CID 54039737
4-[4-[(E)-pent-1-enyl]cyclohexyl]aniline
CID 18642462
1-[4-[4-[2-(4-propylcyclohexyl)ethenyl]cyclohexyl]phenyl]prop-2-en-1-one
CID 59695799
1-(4-fluorophenyl)-4-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid
CID 57221369
1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-4-propylcyclohexane-1-carboxylic acid
CID 173398800
4-butyl-1-(4-propylphenyl)cyclohexane-1-carboxylic acid
CID 56979424
1-[4-[2-(3,4-difluorophenyl)ethyl]phenyl]-4-propylcyclohexane-1-carboxylic acid
CID 67939995
4-hydroxy-2-[4-(4-propylcyclohexyl)phenyl]benzoic acid
CID 67406965
1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 19094990
2-phenyl-4-(4-propylcyclohexyl)benzoic acid
CID 154428118

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]-4-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]-4-propylcyclohexane-1-carboxylic acid (CID 67787140) is 1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]-4-propylcyclohexane-1-carboxylic acid is CCC/C=C/C1CCC(c2ccc(C3(C(=O)O)CCC(CCC)CC3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is ZIMBNFPCOLACMU-SOFGYWHQSA-N. The full InChI is InChI=1S/C27H40O2/c1-3-5-6-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)27(26(28)29)19-17-21(7-4-2)18-20-27/h6,8,13-16,21-23H,3-5,7,9-12,17-20H2,1-2H3,(H,28,29)/b8-6+.
What are the key properties of 1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]-4-propylcyclohexane-1-carboxylic acid?
1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 396.62 g/mol, XLogP of 7.63, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]phenyl]-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67787140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).