(E)-7-(3-benzylphenyl)hept-6-enoic acid

C20H22O2 — CID 18987223

IUPAC(E)-7-(3-benzylphenyl)hept-6-enoic acid
SMILESO=C(O)CCCC/C=C/c1cccc(Cc2ccccc2)c1
InChIInChI=1S/C20H22O2/c21-20(22)14-7-2-1-4-9-18-12-8-13-19(16-18)15-17-10-5-3-6-11-17/h3-6,8-13,16H,1-2,7,14-15H2,(H,21,22)/b9-4+
InChIKeyHUJOFBZQEYZOAC-RUDMXATFSA-N
MW294.39 g/mol
LogP4.94
Rot. Bonds8

About (E)-7-(3-benzylphenyl)hept-6-enoic acid

(E)-7-(3-benzylphenyl)hept-6-enoic acid (PubChem CID 18987223) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is (E)-7-(3-benzylphenyl)hept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-(3-benzylphenyl)hept-6-enoic acid
PubChem CID18987223
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name(E)-7-(3-benzylphenyl)hept-6-enoic acid
SMILESO=C(O)CCCC/C=C/c1cccc(Cc2ccccc2)c1
InChIInChI=1S/C20H22O2/c21-20(22)14-7-2-1-4-9-18-12-8-13-19(16-18)15-17-10-5-3-6-11-17/h3-6,8-13,16H,1-2,7,14-15H2,(H,21,22)/b9-4+
InChIKeyHUJOFBZQEYZOAC-RUDMXATFSA-N
XLogP4.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.94
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

10-(3-fluorophenyl)dec-9-enoic acid
CID 66874108
(E)-7-pyridin-3-ylhept-6-enoic acid
CID 13417279
(E)-5-phenylpent-4-enoic acid
CID 5370650
3-[3-(3-hydroxyprop-1-enyl)phenyl]propanoic acid
CID 169453778
(Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid
CID 177424938
7-(4-fluorophenyl)hept-6-enoic acid
CID 54475519
(E)-1,7-diphenylhept-6-en-1-one
CID 5369755
19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid
CID 175906228
2-[3-(5-phenylpent-1-enyl)phenyl]ethanol
CID 54163257
benzylbenzene;hex-5-enoic acid
CID 70412455
7-phenylhept-6-en-2-one
CID 582607
5-(3-chlorophenyl)pent-4-enoic acid
CID 72993428

Frequently Asked Questions

What is the IUPAC name of (E)-7-(3-benzylphenyl)hept-6-enoic acid?
The IUPAC name of (E)-7-(3-benzylphenyl)hept-6-enoic acid (CID 18987223) is (E)-7-(3-benzylphenyl)hept-6-enoic acid.
What is the SMILES notation for (E)-7-(3-benzylphenyl)hept-6-enoic acid?
The canonical SMILES for (E)-7-(3-benzylphenyl)hept-6-enoic acid is O=C(O)CCCC/C=C/c1cccc(Cc2ccccc2)c1.
What is the InChIKey of (E)-7-(3-benzylphenyl)hept-6-enoic acid?
The InChIKey is HUJOFBZQEYZOAC-RUDMXATFSA-N. The full InChI is InChI=1S/C20H22O2/c21-20(22)14-7-2-1-4-9-18-12-8-13-19(16-18)15-17-10-5-3-6-11-17/h3-6,8-13,16H,1-2,7,14-15H2,(H,21,22)/b9-4+.
What are the key properties of (E)-7-(3-benzylphenyl)hept-6-enoic acid?
(E)-7-(3-benzylphenyl)hept-6-enoic acid has a molecular weight of 294.39 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(3-benzylphenyl)hept-6-enoic acid is sourced from PubChem (CID 18987223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).