4-[(E)-3-methylhex-4-enyl]benzoic acid

C14H18O2 — CID 71083608

IUPAC4-[(E)-3-methylhex-4-enyl]benzoic acid
SMILESC/C=C/C(C)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18O2/c1-3-4-11(2)5-6-12-7-9-13(10-8-12)14(15)16/h3-4,7-11H,5-6H2,1-2H3,(H,15,16)/b4-3+
InChIKeyIPIWJOHCVXQHEA-ONEGZZNKSA-N
MW218.30 g/mol
LogP3.53
Rot. Bonds5

About 4-[(E)-3-methylhex-4-enyl]benzoic acid

4-[(E)-3-methylhex-4-enyl]benzoic acid (PubChem CID 71083608) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-[(E)-3-methylhex-4-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-methylhex-4-enyl]benzoic acid
PubChem CID71083608
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name4-[(E)-3-methylhex-4-enyl]benzoic acid
SMILESC/C=C/C(C)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18O2/c1-3-4-11(2)5-6-12-7-9-13(10-8-12)14(15)16/h3-4,7-11H,5-6H2,1-2H3,(H,15,16)/b4-3+
InChIKeyIPIWJOHCVXQHEA-ONEGZZNKSA-N
XLogP3.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.53
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

4-(3,4,4-trimethylpentyl)benzoic acid
CID 143655581
4-(3-methoxybutyl)benzoic acid
CID 117111500
4-(3,3-dimethoxypropyl)benzoic acid
CID 21477511
4-(6-methylheptyl)benzoic acid
CID 70349425
4-methyl-6-phenylhex-2-enoic acid
CID 70467961
4-(4-methyl-3-oxopentyl)benzoic acid
CID 157191269
4-dec-8-enylbenzoic acid
CID 151842838
4-[2-(2-methylbutanoylamino)ethyl]benzoic acid
CID 43665707
ethane;4-propylbenzoic acid
CID 91047964
4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid
CID 119179231
4-[4-(4-methylhexyl)phenyl]benzoic acid
CID 19028475
4-[(5S)-5-methylnonyl]benzoic acid
CID 18641316

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-methylhex-4-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-methylhex-4-enyl]benzoic acid (CID 71083608) is 4-[(E)-3-methylhex-4-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-methylhex-4-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-methylhex-4-enyl]benzoic acid is C/C=C/C(C)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-3-methylhex-4-enyl]benzoic acid?
The InChIKey is IPIWJOHCVXQHEA-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-4-11(2)5-6-12-7-9-13(10-8-12)14(15)16/h3-4,7-11H,5-6H2,1-2H3,(H,15,16)/b4-3+.
What are the key properties of 4-[(E)-3-methylhex-4-enyl]benzoic acid?
4-[(E)-3-methylhex-4-enyl]benzoic acid has a molecular weight of 218.30 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-methylhex-4-enyl]benzoic acid is sourced from PubChem (CID 71083608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).