2-(cyclodecylmethylidene)-3-methylbutanoic acid

C16H28O2 — CID 66700134

IUPAC2-(cyclodecylmethylidene)-3-methylbutanoic acid
SMILESCC(C)C(=CC1CCCCCCCCC1)C(=O)O
InChIInChI=1S/C16H28O2/c1-13(2)15(16(17)18)12-14-10-8-6-4-3-5-7-9-11-14/h12-14H,3-11H2,1-2H3,(H,17,18)
InChIKeyIXZTWZRHPQMOFZ-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.79
Rot. Bonds3

About 2-(cyclodecylmethylidene)-3-methylbutanoic acid

2-(cyclodecylmethylidene)-3-methylbutanoic acid (PubChem CID 66700134) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-(cyclodecylmethylidene)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(cyclodecylmethylidene)-3-methylbutanoic acid
PubChem CID66700134
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name2-(cyclodecylmethylidene)-3-methylbutanoic acid
SMILESCC(C)C(=CC1CCCCCCCCC1)C(=O)O
InChIInChI=1S/C16H28O2/c1-13(2)15(16(17)18)12-14-10-8-6-4-3-5-7-9-11-14/h12-14H,3-11H2,1-2H3,(H,17,18)
InChIKeyIXZTWZRHPQMOFZ-UHFFFAOYSA-N
XLogP4.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(cyclodecylmethylidene)-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-2-(cyclopentylmethylidene)-3-methylbutanoic acid
CID 70351288
2-(cyclopentadecylmethylidene)-3-ethylpentanoic acid
CID 173093496
(E)-3-cyclohexyl-2-methylprop-2-enoic acid;(E)-2-methylbut-2-enoic acid
CID 67876019
(3-methyl-2-nitrobut-1-enyl)cycloheptane
CID 115347820
3-[4-(1-cyclohexylethyl)cyclohexyl]-2-methylprop-2-enoic acid
CID 67084326
(Z)-3-cyclopentyl-2-iodoprop-2-enoic acid
CID 87262408
chloroethene;3-cyclohexyl-2-methylprop-2-enoic acid
CID 173231321
[2-(chloromethyl)-3-methylbut-1-enyl]cyclohexane
CID 79335620
(E)-3-cyclopentyl-2-(methylamino)prop-2-enoic acid
CID 176706903
3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid
CID 54259580
(Z)-3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid
CID 15735587
3-cyclohexyl-2-methylprop-2-enoic acid;2-methyl-4-phenylbut-2-enoic acid
CID 70354629

Frequently Asked Questions

What is the IUPAC name of 2-(cyclodecylmethylidene)-3-methylbutanoic acid?
The IUPAC name of 2-(cyclodecylmethylidene)-3-methylbutanoic acid (CID 66700134) is 2-(cyclodecylmethylidene)-3-methylbutanoic acid.
What is the SMILES notation for 2-(cyclodecylmethylidene)-3-methylbutanoic acid?
The canonical SMILES for 2-(cyclodecylmethylidene)-3-methylbutanoic acid is CC(C)C(=CC1CCCCCCCCC1)C(=O)O.
What is the InChIKey of 2-(cyclodecylmethylidene)-3-methylbutanoic acid?
The InChIKey is IXZTWZRHPQMOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-13(2)15(16(17)18)12-14-10-8-6-4-3-5-7-9-11-14/h12-14H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 2-(cyclodecylmethylidene)-3-methylbutanoic acid?
2-(cyclodecylmethylidene)-3-methylbutanoic acid has a molecular weight of 252.40 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclodecylmethylidene)-3-methylbutanoic acid is sourced from PubChem (CID 66700134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).