(2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic acid

C11H18O2 — CID 12681398

IUPAC(2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic acid
SMILESC=CC(C)(C)C(/C=C/C(=O)O)CC
InChIInChI=1S/C11H18O2/c1-5-9(7-8-10(12)13)11(3,4)6-2/h6-9H,2,5H2,1,3-4H3,(H,12,13)/b8-7+
InChIKeyDMKOEAOPWXBKOT-BQYQJAHWSA-N
MW182.26 g/mol
LogP2.87
Rot. Bonds5

About (2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic acid

(2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic acid (PubChem CID 12681398) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic acid.

Molecular Properties

Compound Name(2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic acid
PubChem CID12681398
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic acid
SMILESC=CC(C)(C)C(/C=C/C(=O)O)CC
InChIInChI=1S/C11H18O2/c1-5-9(7-8-10(12)13)11(3,4)6-2/h6-9H,2,5H2,1,3-4H3,(H,12,13)/b8-7+
InChIKeyDMKOEAOPWXBKOT-BQYQJAHWSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic 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

4-ethylhepta-2,5-dienedioic acid
CID 54361689
(E)-4-ethylhex-2-enoic acid;methane
CID 159220679
(Z)-4-hydroxy-4-oxobut-2-enoate;tetraethylphosphanium
CID 88517646
but-1-ene;(Z)-but-2-enedioic acid
CID 88615133
2,3,3-trimethylpent-4-enoic acid
CID 549584
(3S)-3-ethyl-2,2-dimethylpent-4-enal
CID 101372299
(E,5S)-5-hydroxy-4,4-dimethylhex-2-enoic acid
CID 146682851
5-hydroxy-4,4-dimethylhex-2-enoic acid
CID 163125157
4-(dimethylamino)hex-2-enoic acid
CID 173288981
4-methylhepta-2,6-dienoic acid
CID 123607563
tris(prop-2-enoic acid);2,2,3-trimethylpentane
CID 175962971
4-butan-2-yl-4-(2-carboxyethenyl)hepta-2,5-dienedioic acid
CID 130200412

Frequently Asked Questions

What is the IUPAC name of (2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic acid?
The IUPAC name of (2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic acid (CID 12681398) is (2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic acid.
What is the SMILES notation for (2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic acid?
The canonical SMILES for (2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic acid is C=CC(C)(C)C(/C=C/C(=O)O)CC.
What is the InChIKey of (2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic acid?
The InChIKey is DMKOEAOPWXBKOT-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-9(7-8-10(12)13)11(3,4)6-2/h6-9H,2,5H2,1,3-4H3,(H,12,13)/b8-7+.
What are the key properties of (2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic acid?
(2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic acid has a molecular weight of 182.26 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-ethyl-5,5-dimethylhepta-2,6-dienoic acid is sourced from PubChem (CID 12681398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).