[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl] 2,2-dimethylbutanoate

C13H22O3 — CID 144690947

IUPAC[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl] 2,2-dimethylbutanoate
SMILESCC/C(=C\C=C(/C)O)OC(=O)C(C)(C)CC
InChIInChI=1S/C13H22O3/c1-6-11(9-8-10(3)14)16-12(15)13(4,5)7-2/h8-9,14H,6-7H2,1-5H3/b10-8+,11-9+
InChIKeyJCFZLBMSUMSRAZ-GFULKKFKSA-N
MW226.32 g/mol
LogP3.72
Rot. Bonds5

About [(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl] 2,2-dimethylbutanoate

[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl] 2,2-dimethylbutanoate (PubChem CID 144690947) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is [(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl] 2,2-dimethylbutanoate
PubChem CID144690947
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl] 2,2-dimethylbutanoate
SMILESCC/C(=C\C=C(/C)O)OC(=O)C(C)(C)CC
InChIInChI=1S/C13H22O3/c1-6-11(9-8-10(3)14)16-12(15)13(4,5)7-2/h8-9,14H,6-7H2,1-5H3/b10-8+,11-9+
InChIKeyJCFZLBMSUMSRAZ-GFULKKFKSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl] 2,2-dimethylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl] 2,2-dimethylbutanoate?
The IUPAC name of [(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl] 2,2-dimethylbutanoate (CID 144690947) is [(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl] 2,2-dimethylbutanoate is CC/C(=C\C=C(/C)O)OC(=O)C(C)(C)CC.
What is the InChIKey of [(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl] 2,2-dimethylbutanoate?
The InChIKey is JCFZLBMSUMSRAZ-GFULKKFKSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-11(9-8-10(3)14)16-12(15)13(4,5)7-2/h8-9,14H,6-7H2,1-5H3/b10-8+,11-9+.
What are the key properties of [(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl] 2,2-dimethylbutanoate?
[(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl] 2,2-dimethylbutanoate has a molecular weight of 226.32 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E)-6-hydroxyhepta-3,5-dien-3-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 144690947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).