2-ethyl-2-methylhex-4-enoic acid

C9H16O2 — CID 123449987

IUPAC2-ethyl-2-methylhex-4-enoic acid
SMILESCC=CCC(C)(CC)C(=O)O
InChIInChI=1S/C9H16O2/c1-4-6-7-9(3,5-2)8(10)11/h4,6H,5,7H2,1-3H3,(H,10,11)
InChIKeyUXIYJPJQYPFRBM-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.45
Rot. Bonds4

About 2-ethyl-2-methylhex-4-enoic acid

2-ethyl-2-methylhex-4-enoic acid (PubChem CID 123449987) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2-ethyl-2-methylhex-4-enoic acid.

Molecular Properties

Compound Name2-ethyl-2-methylhex-4-enoic acid
PubChem CID123449987
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2-ethyl-2-methylhex-4-enoic acid
SMILESCC=CCC(C)(CC)C(=O)O
InChIInChI=1S/C9H16O2/c1-4-6-7-9(3,5-2)8(10)11/h4,6H,5,7H2,1-3H3,(H,10,11)
InChIKeyUXIYJPJQYPFRBM-UHFFFAOYSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-ethyl-2-methylhex-4-enoic 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

2,2-bis[(E)-but-2-enyl]propanedioic acid
CID 21490489
(2S)-2-(hydroxymethyl)-2-methylbutanoic acid
CID 124539750
2-(iodomethyl)-2-methylbutanoic acid
CID 155784783
3,3-dimethylhept-5-enoic acid
CID 91004429
(E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid
CID 103974452
dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate
CID 86620057
2-methyl-2-(trimethylsilylmethyl)butanoic acid
CID 106322957
2-[(dihydroxyamino)methyl]-2-methylbutanoic acid
CID 133065164
diethyl 2-amino-2-[(E)-but-2-enyl]propanedioate
CID 62705264
5-chloro-2-ethyl-2,4-dimethylpent-4-enoic acid
CID 106439379
4-bromo-2-ethyl-2,4-dimethylhexanoic acid
CID 130468141
1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tetratetracontamethylheptaoctacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85-tritetracontacarboxylic acid
CID 140793312

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methylhex-4-enoic acid?
The IUPAC name of 2-ethyl-2-methylhex-4-enoic acid (CID 123449987) is 2-ethyl-2-methylhex-4-enoic acid.
What is the SMILES notation for 2-ethyl-2-methylhex-4-enoic acid?
The canonical SMILES for 2-ethyl-2-methylhex-4-enoic acid is CC=CCC(C)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-methylhex-4-enoic acid?
The InChIKey is UXIYJPJQYPFRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-6-7-9(3,5-2)8(10)11/h4,6H,5,7H2,1-3H3,(H,10,11).
What are the key properties of 2-ethyl-2-methylhex-4-enoic acid?
2-ethyl-2-methylhex-4-enoic acid has a molecular weight of 156.22 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methylhex-4-enoic acid is sourced from PubChem (CID 123449987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).