(3E,5E,7R)-7-hydroxy-7-(hydroxymethyl)deca-3,5-dien-2-one

C11H18O3 — CID 170988342

IUPAC(3E,5E,7R)-7-hydroxy-7-(hydroxymethyl)deca-3,5-dien-2-one
SMILESCCC[C@@](O)(/C=C/C=C/C(C)=O)CO
InChIInChI=1S/C11H18O3/c1-3-7-11(14,9-12)8-5-4-6-10(2)13/h4-6,8,12,14H,3,7,9H2,1-2H3/b6-4+,8-5+/t11-/m1/s1
InChIKeyJKTPBCMLMGVJCM-FQJFIYDMSA-N
MW198.26 g/mol
LogP1.21
Rot. Bonds6

About (3E,5E,7R)-7-hydroxy-7-(hydroxymethyl)deca-3,5-dien-2-one

(3E,5E,7R)-7-hydroxy-7-(hydroxymethyl)deca-3,5-dien-2-one (PubChem CID 170988342) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (3E,5E,7R)-7-hydroxy-7-(hydroxymethyl)deca-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5E,7R)-7-hydroxy-7-(hydroxymethyl)deca-3,5-dien-2-one
PubChem CID170988342
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(3E,5E,7R)-7-hydroxy-7-(hydroxymethyl)deca-3,5-dien-2-one
SMILESCCC[C@@](O)(/C=C/C=C/C(C)=O)CO
InChIInChI=1S/C11H18O3/c1-3-7-11(14,9-12)8-5-4-6-10(2)13/h4-6,8,12,14H,3,7,9H2,1-2H3/b6-4+,8-5+/t11-/m1/s1
InChIKeyJKTPBCMLMGVJCM-FQJFIYDMSA-N
XLogP1.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E,5E,7R)-7-hydroxy-7-(hydroxymethyl)deca-3,5-dien-2-one 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,7R)-7-hydroxy-7-(hydroxymethyl)deca-3,5-dien-2-one?
The IUPAC name of (3E,5E,7R)-7-hydroxy-7-(hydroxymethyl)deca-3,5-dien-2-one (CID 170988342) is (3E,5E,7R)-7-hydroxy-7-(hydroxymethyl)deca-3,5-dien-2-one.
What is the SMILES notation for (3E,5E,7R)-7-hydroxy-7-(hydroxymethyl)deca-3,5-dien-2-one?
The canonical SMILES for (3E,5E,7R)-7-hydroxy-7-(hydroxymethyl)deca-3,5-dien-2-one is CCC[C@@](O)(/C=C/C=C/C(C)=O)CO.
What is the InChIKey of (3E,5E,7R)-7-hydroxy-7-(hydroxymethyl)deca-3,5-dien-2-one?
The InChIKey is JKTPBCMLMGVJCM-FQJFIYDMSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-7-11(14,9-12)8-5-4-6-10(2)13/h4-6,8,12,14H,3,7,9H2,1-2H3/b6-4+,8-5+/t11-/m1/s1.
What are the key properties of (3E,5E,7R)-7-hydroxy-7-(hydroxymethyl)deca-3,5-dien-2-one?
(3E,5E,7R)-7-hydroxy-7-(hydroxymethyl)deca-3,5-dien-2-one has a molecular weight of 198.26 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7R)-7-hydroxy-7-(hydroxymethyl)deca-3,5-dien-2-one is sourced from PubChem (CID 170988342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).