(2Z)-2-benzylidene-5-methylhexanoic acid

C14H18O2 — CID 70273739

IUPAC(2Z)-2-benzylidene-5-methylhexanoic acid
SMILESCC(C)CC/C(=C/c1ccccc1)C(=O)O
InChIInChI=1S/C14H18O2/c1-11(2)8-9-13(14(15)16)10-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,15,16)/b13-10-
InChIKeyDAYQRISVTQPTFY-RAXLEYEMSA-N
MW218.30 g/mol
LogP3.59
Rot. Bonds5

About (2Z)-2-benzylidene-5-methylhexanoic acid

(2Z)-2-benzylidene-5-methylhexanoic acid (PubChem CID 70273739) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (2Z)-2-benzylidene-5-methylhexanoic acid.

Molecular Properties

Compound Name(2Z)-2-benzylidene-5-methylhexanoic acid
PubChem CID70273739
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(2Z)-2-benzylidene-5-methylhexanoic acid
SMILESCC(C)CC/C(=C/c1ccccc1)C(=O)O
InChIInChI=1S/C14H18O2/c1-11(2)8-9-13(14(15)16)10-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,15,16)/b13-10-
InChIKeyDAYQRISVTQPTFY-RAXLEYEMSA-N
XLogP3.59
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 ≤ 53.59
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

cyano 2-benzylidene-5-methylhexanoate
CID 57081688
(2E)-2-benzylidenehexanoic acid
CID 5354388
(2E)-2-benzylidene-5-oxohexanoic acid
CID 134845903
(2E)-2-benzylideneheptanoic acid
CID 14318164
2-benzylidene-4-methoxybutanoic acid
CID 150039493
(2Z)-2-benzylidene-4-phenylbutanoic acid
CID 131987108
2-[(4-methoxyphenyl)methylidene]-8-methylnonanoic acid
CID 67747447
2-(bromomethyl)-3-phenylprop-2-enoic acid
CID 4155481
(2E)-2-[(4-propan-2-ylphenyl)methylidene]pentanedioic acid
CID 94770615
(E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid
CID 138679673
disodium;4-methylpentanoic acid;bis(3-phenylprop-2-enoate)
CID 174884732
6-methyl-3-phenylhept-2-enoic acid
CID 123162067

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-5-methylhexanoic acid?
The IUPAC name of (2Z)-2-benzylidene-5-methylhexanoic acid (CID 70273739) is (2Z)-2-benzylidene-5-methylhexanoic acid.
What is the SMILES notation for (2Z)-2-benzylidene-5-methylhexanoic acid?
The canonical SMILES for (2Z)-2-benzylidene-5-methylhexanoic acid is CC(C)CC/C(=C/c1ccccc1)C(=O)O.
What is the InChIKey of (2Z)-2-benzylidene-5-methylhexanoic acid?
The InChIKey is DAYQRISVTQPTFY-RAXLEYEMSA-N. The full InChI is InChI=1S/C14H18O2/c1-11(2)8-9-13(14(15)16)10-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,15,16)/b13-10-.
What are the key properties of (2Z)-2-benzylidene-5-methylhexanoic acid?
(2Z)-2-benzylidene-5-methylhexanoic acid has a molecular weight of 218.30 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-5-methylhexanoic acid is sourced from PubChem (CID 70273739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).