4-[(E)-pent-1-enyl]-2-(4-pentylphenyl)benzoic acid

C23H28O2 — CID 22991408

IUPAC4-[(E)-pent-1-enyl]-2-(4-pentylphenyl)benzoic acid
SMILESCCC/C=C/c1ccc(C(=O)O)c(-c2ccc(CCCCC)cc2)c1
InChIInChI=1S/C23H28O2/c1-3-5-7-9-18-11-14-20(15-12-18)22-17-19(10-8-6-4-2)13-16-21(22)23(24)25/h8,10-17H,3-7,9H2,1-2H3,(H,24,25)/b10-8+
InChIKeyKXOQHIBJMJBNGV-CSKARUKUSA-N
MW336.48 g/mol
LogP6.60
Rot. Bonds9

About 4-[(E)-pent-1-enyl]-2-(4-pentylphenyl)benzoic acid

4-[(E)-pent-1-enyl]-2-(4-pentylphenyl)benzoic acid (PubChem CID 22991408) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 4-[(E)-pent-1-enyl]-2-(4-pentylphenyl)benzoic acid.

Molecular Properties

Compound Name4-[(E)-pent-1-enyl]-2-(4-pentylphenyl)benzoic acid
PubChem CID22991408
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name4-[(E)-pent-1-enyl]-2-(4-pentylphenyl)benzoic acid
SMILESCCC/C=C/c1ccc(C(=O)O)c(-c2ccc(CCCCC)cc2)c1
InChIInChI=1S/C23H28O2/c1-3-5-7-9-18-11-14-20(15-12-18)22-17-19(10-8-6-4-2)13-16-21(22)23(24)25/h8,10-17H,3-7,9H2,1-2H3,(H,24,25)/b10-8+
InChIKeyKXOQHIBJMJBNGV-CSKARUKUSA-N
XLogP6.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)-4-pent-1-enylbenzoic acid
CID 54094546
4-pentoxy-2-(4-pentylphenyl)benzoic acid
CID 67863047
4-(2,4-difluorophenyl)-2-(4-heptylphenyl)benzoic acid
CID 158231755
2-(4-octylphenyl)benzoic acid
CID 23035037
4-heptyl-2-[4-(2-methylbutyl)phenyl]benzoic acid
CID 137367489
4-(4-methylcyclohexyl)-2-(4-pent-1-enylphenyl)benzoic acid
CID 54471234
4-[(E)-1,2-difluoronon-1-enyl]-2-(4-nonylphenyl)benzoic acid
CID 70029910
1-decyl-4-hept-1-enylbenzene
CID 173045869
4-(4-nonylphenoxy)carbonyl-3-(4-nonylphenyl)benzoic acid
CID 135326379
2-[3-[(E)-pent-1-enyl]-5-pentylphenyl]acetic acid
CID 153458828
2-[4-(4-butylphenyl)phenyl]-4-(difluoromethoxy)benzoic acid
CID 67865739
3-(4-hexylphenyl)prop-2-en-1-ol
CID 169454033

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-pent-1-enyl]-2-(4-pentylphenyl)benzoic acid?
The IUPAC name of 4-[(E)-pent-1-enyl]-2-(4-pentylphenyl)benzoic acid (CID 22991408) is 4-[(E)-pent-1-enyl]-2-(4-pentylphenyl)benzoic acid.
What is the SMILES notation for 4-[(E)-pent-1-enyl]-2-(4-pentylphenyl)benzoic acid?
The canonical SMILES for 4-[(E)-pent-1-enyl]-2-(4-pentylphenyl)benzoic acid is CCC/C=C/c1ccc(C(=O)O)c(-c2ccc(CCCCC)cc2)c1.
What is the InChIKey of 4-[(E)-pent-1-enyl]-2-(4-pentylphenyl)benzoic acid?
The InChIKey is KXOQHIBJMJBNGV-CSKARUKUSA-N. The full InChI is InChI=1S/C23H28O2/c1-3-5-7-9-18-11-14-20(15-12-18)22-17-19(10-8-6-4-2)13-16-21(22)23(24)25/h8,10-17H,3-7,9H2,1-2H3,(H,24,25)/b10-8+.
What are the key properties of 4-[(E)-pent-1-enyl]-2-(4-pentylphenyl)benzoic acid?
4-[(E)-pent-1-enyl]-2-(4-pentylphenyl)benzoic acid has a molecular weight of 336.48 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-pent-1-enyl]-2-(4-pentylphenyl)benzoic acid is sourced from PubChem (CID 22991408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).