(3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid

C10H14O2 — CID 145439672

IUPAC(3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid
SMILESC=C/C=C(\C=C)[C@H](C)CC(=O)O
InChIInChI=1S/C10H14O2/c1-4-6-9(5-2)8(3)7-10(11)12/h4-6,8H,1-2,7H2,3H3,(H,11,12)/b9-6+/t8-/m1/s1
InChIKeyUEOJBZPXINNPMB-GTUWVTDSSA-N
MW166.22 g/mol
LogP2.40
Rot. Bonds5

About (3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid

(3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid (PubChem CID 145439672) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid.

Molecular Properties

Compound Name(3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid
PubChem CID145439672
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid
SMILESC=C/C=C(\C=C)[C@H](C)CC(=O)O
InChIInChI=1S/C10H14O2/c1-4-6-9(5-2)8(3)7-10(11)12/h4-6,8H,1-2,7H2,3H3,(H,11,12)/b9-6+/t8-/m1/s1
InChIKeyUEOJBZPXINNPMB-GTUWVTDSSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,4E)-4-ethenyl-3-methylhepta-4,6-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

ethene;(E)-4-ethenyl-3-methylhex-4-enoic acid
CID 165405192
(2S,3E)-3-ethenyl-N,2-dimethylhexa-3,5-dien-1-amine
CID 154678805
2-penta-1,3-dien-3-ylbutanedioic acid
CID 173235520
ethane;(3Z)-3-propan-2-ylhexa-1,3,5-triene
CID 142182204
N-[(3S,4E)-4-ethenyl-1-hydroxyhepta-4,6-dien-3-yl]acetamide
CID 142183456
ethane;(3E)-3-ethenylhexa-3,5-diene-1,2-diol
CID 145139860
N-[(2R,3E)-3-ethenyl-1-hydroxyhexa-3,5-dien-2-yl]carbamoyl iodide
CID 142080079
(2R,3E)-3-ethenylhexa-3,5-dien-2-amine
CID 142221873
(2S,3E)-3-ethenylhexa-3,5-dien-2-amine
CID 126549063
ethane;methane;(3Z)-3-propan-2-ylhexa-1,3,5-triene
CID 162518558
3-methylbutanoic acid;prop-2-enamide
CID 146306740
5-[(2E)-2-ethenylpenta-2,4-dienoxy]-3-methyl-5-oxopentanoic acid
CID 142538688

Frequently Asked Questions

What is the IUPAC name of (3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid?
The IUPAC name of (3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid (CID 145439672) is (3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid.
What is the SMILES notation for (3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid?
The canonical SMILES for (3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid is C=C/C=C(\C=C)[C@H](C)CC(=O)O.
What is the InChIKey of (3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid?
The InChIKey is UEOJBZPXINNPMB-GTUWVTDSSA-N. The full InChI is InChI=1S/C10H14O2/c1-4-6-9(5-2)8(3)7-10(11)12/h4-6,8H,1-2,7H2,3H3,(H,11,12)/b9-6+/t8-/m1/s1.
What are the key properties of (3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid?
(3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid has a molecular weight of 166.22 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E)-4-ethenyl-3-methylhepta-4,6-dienoic acid is sourced from PubChem (CID 145439672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).