4-[1-(4-pentylcyclohexyl)but-3-enyl]benzoic acid

C22H32O2 — CID 19767116

IUPAC4-[1-(4-pentylcyclohexyl)but-3-enyl]benzoic acid
SMILESC=CCC(c1ccc(C(=O)O)cc1)C1CCC(CCCCC)CC1
InChIInChI=1S/C22H32O2/c1-3-5-6-8-17-9-11-18(12-10-17)21(7-4-2)19-13-15-20(16-14-19)22(23)24/h4,13-18,21H,2-3,5-12H2,1H3,(H,23,24)
InChIKeyMRQLFQFUBDTSCN-UHFFFAOYSA-N
MW328.50 g/mol
LogP6.43
Rot. Bonds9

About 4-[1-(4-pentylcyclohexyl)but-3-enyl]benzoic acid

4-[1-(4-pentylcyclohexyl)but-3-enyl]benzoic acid (PubChem CID 19767116) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 4-[1-(4-pentylcyclohexyl)but-3-enyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-pentylcyclohexyl)but-3-enyl]benzoic acid
PubChem CID19767116
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name4-[1-(4-pentylcyclohexyl)but-3-enyl]benzoic acid
SMILESC=CCC(c1ccc(C(=O)O)cc1)C1CCC(CCCCC)CC1
InChIInChI=1S/C22H32O2/c1-3-5-6-8-17-9-11-18(12-10-17)21(7-4-2)19-13-15-20(16-14-19)22(23)24/h4,13-18,21H,2-3,5-12H2,1H3,(H,23,24)
InChIKeyMRQLFQFUBDTSCN-UHFFFAOYSA-N
XLogP6.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767130
1-butoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767121
1-pentoxy-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767132
1-[1-(4-pentylcyclohexyl)but-3-enyl]-4-(trifluoromethoxy)benzene
CID 19767167
1,2-difluoro-4-[1-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 19767183
5-pentyl-2-[4-[1-(4-propylcyclohexyl)but-3-enyl]phenyl]-1,3-dioxane
CID 19767186
2-[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-propylpyridine
CID 19767127
[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate
CID 67857218
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035
4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]benzoic acid
CID 153328423
1-[1-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]-4-(trifluoromethoxy)benzene
CID 19767143
4-(4-decylpiperidin-1-yl)benzoic acid
CID 86127158

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-pentylcyclohexyl)but-3-enyl]benzoic acid?
The IUPAC name of 4-[1-(4-pentylcyclohexyl)but-3-enyl]benzoic acid (CID 19767116) is 4-[1-(4-pentylcyclohexyl)but-3-enyl]benzoic acid.
What is the SMILES notation for 4-[1-(4-pentylcyclohexyl)but-3-enyl]benzoic acid?
The canonical SMILES for 4-[1-(4-pentylcyclohexyl)but-3-enyl]benzoic acid is C=CCC(c1ccc(C(=O)O)cc1)C1CCC(CCCCC)CC1.
What is the InChIKey of 4-[1-(4-pentylcyclohexyl)but-3-enyl]benzoic acid?
The InChIKey is MRQLFQFUBDTSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2/c1-3-5-6-8-17-9-11-18(12-10-17)21(7-4-2)19-13-15-20(16-14-19)22(23)24/h4,13-18,21H,2-3,5-12H2,1H3,(H,23,24).
What are the key properties of 4-[1-(4-pentylcyclohexyl)but-3-enyl]benzoic acid?
4-[1-(4-pentylcyclohexyl)but-3-enyl]benzoic acid has a molecular weight of 328.50 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-pentylcyclohexyl)but-3-enyl]benzoic acid is sourced from PubChem (CID 19767116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).