4-benzylidene-2-methylhex-2-enoic acid

C14H16O2 — CID 126650442

IUPAC4-benzylidene-2-methylhex-2-enoic acid
SMILESCCC(=Cc1ccccc1)C=C(C)C(=O)O
InChIInChI=1S/C14H16O2/c1-3-12(9-11(2)14(15)16)10-13-7-5-4-6-8-13/h4-10H,3H2,1-2H3,(H,15,16)
InChIKeyQSKNAMCCSNVFBG-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.51
Rot. Bonds4

About 4-benzylidene-2-methylhex-2-enoic acid

4-benzylidene-2-methylhex-2-enoic acid (PubChem CID 126650442) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-benzylidene-2-methylhex-2-enoic acid.

Molecular Properties

Compound Name4-benzylidene-2-methylhex-2-enoic acid
PubChem CID126650442
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name4-benzylidene-2-methylhex-2-enoic acid
SMILESCCC(=Cc1ccccc1)C=C(C)C(=O)O
InChIInChI=1S/C14H16O2/c1-3-12(9-11(2)14(15)16)10-13-7-5-4-6-8-13/h4-10H,3H2,1-2H3,(H,15,16)
InChIKeyQSKNAMCCSNVFBG-UHFFFAOYSA-N
XLogP3.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-benzylidene-2-methyl-6-phenylhexa-2,5-dienoic acid
CID 87076183
(E,4E)-4-[(4-fluorophenyl)methylidene]-2-methylnon-2-enoic acid
CID 175798929
(E)-3-methyl-2-oxo-4-phenylbut-3-enoic acid
CID 15110556
2-(bromomethyl)-3-phenylprop-2-enoic acid
CID 4155481
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
(2E)-2-benzylidenehexanoic acid
CID 5354388
(2E)-2-benzylidene-5-oxohexanoic acid
CID 134845903
5-methyl-6-phenylhex-5-en-3-one
CID 71411119
(E,4E)-4-benzylidene-N-phenylhex-2-enamide
CID 44565300
[(E)-2-bromobut-1-enyl]benzene
CID 15418577
[(Z)-[(2E)-2-benzylidenebutylidene]amino]urea
CID 6288454
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-2-methylhex-2-enoic acid?
The IUPAC name of 4-benzylidene-2-methylhex-2-enoic acid (CID 126650442) is 4-benzylidene-2-methylhex-2-enoic acid.
What is the SMILES notation for 4-benzylidene-2-methylhex-2-enoic acid?
The canonical SMILES for 4-benzylidene-2-methylhex-2-enoic acid is CCC(=Cc1ccccc1)C=C(C)C(=O)O.
What is the InChIKey of 4-benzylidene-2-methylhex-2-enoic acid?
The InChIKey is QSKNAMCCSNVFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-3-12(9-11(2)14(15)16)10-13-7-5-4-6-8-13/h4-10H,3H2,1-2H3,(H,15,16).
What are the key properties of 4-benzylidene-2-methylhex-2-enoic acid?
4-benzylidene-2-methylhex-2-enoic acid has a molecular weight of 216.28 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-2-methylhex-2-enoic acid is sourced from PubChem (CID 126650442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).