(2E)-2-benzylidenehexanoic acid

C13H16O2 — CID 5354388

IUPAC(2E)-2-benzylidenehexanoic acid
SMILESCCCC/C(=C\c1ccccc1)C(=O)O
InChIInChI=1S/C13H16O2/c1-2-3-9-12(13(14)15)10-11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H,14,15)/b12-10+
InChIKeyRQQOKGOWIHSMCK-ZRDIBKRKSA-N
MW204.27 g/mol
LogP3.34
Rot. Bonds5

About (2E)-2-benzylidenehexanoic acid

(2E)-2-benzylidenehexanoic acid (PubChem CID 5354388) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (2E)-2-benzylidenehexanoic acid.

Molecular Properties

Compound Name(2E)-2-benzylidenehexanoic acid
PubChem CID5354388
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(2E)-2-benzylidenehexanoic acid
SMILESCCCC/C(=C\c1ccccc1)C(=O)O
InChIInChI=1S/C13H16O2/c1-2-3-9-12(13(14)15)10-11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H,14,15)/b12-10+
InChIKeyRQQOKGOWIHSMCK-ZRDIBKRKSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-benzylideneheptanoic acid
CID 14318164
(2Z)-2-benzylidenehexanoate
CID 21157937
(2E)-2-benzylidene-5-oxohexanoic acid
CID 134845903
2-benzylideneicosanamide
CID 167436455
(2Z)-2-benzylidene-5-methylhexanoic acid
CID 70273739
2-benzylidene-4-methoxybutanoic acid
CID 150039493
(2Z)-2-benzylidene-4-phenylbutanoic acid
CID 131987108
(Z)-2-nitro-1-phenylhept-1-en-3-one
CID 88769843
2-methyl-1-phenyloct-1-en-4-one
CID 71411118
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478
4-benzylidene-1-phenylheptadec-1-en-3-one
CID 54442724
ethyl 2-benzylidenedecanoate
CID 70212022

Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidenehexanoic acid?
The IUPAC name of (2E)-2-benzylidenehexanoic acid (CID 5354388) is (2E)-2-benzylidenehexanoic acid.
What is the SMILES notation for (2E)-2-benzylidenehexanoic acid?
The canonical SMILES for (2E)-2-benzylidenehexanoic acid is CCCC/C(=C\c1ccccc1)C(=O)O.
What is the InChIKey of (2E)-2-benzylidenehexanoic acid?
The InChIKey is RQQOKGOWIHSMCK-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H16O2/c1-2-3-9-12(13(14)15)10-11-7-5-4-6-8-11/h4-8,10H,2-3,9H2,1H3,(H,14,15)/b12-10+.
What are the key properties of (2E)-2-benzylidenehexanoic acid?
(2E)-2-benzylidenehexanoic acid has a molecular weight of 204.27 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidenehexanoic acid is sourced from PubChem (CID 5354388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).