(3E)-7-hydroxy-7-methylnona-1,3-dien-5-one

C10H16O2 — CID 130455903

IUPAC(3E)-7-hydroxy-7-methylnona-1,3-dien-5-one
SMILESC=C/C=C/C(=O)CC(C)(O)CC
InChIInChI=1S/C10H16O2/c1-4-6-7-9(11)8-10(3,12)5-2/h4,6-7,12H,1,5,8H2,2-3H3/b7-6+
InChIKeyXPGDSBHFIJBNMM-VOTSOKGWSA-N
MW168.24 g/mol
LogP1.85
Rot. Bonds5

About (3E)-7-hydroxy-7-methylnona-1,3-dien-5-one

(3E)-7-hydroxy-7-methylnona-1,3-dien-5-one (PubChem CID 130455903) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3E)-7-hydroxy-7-methylnona-1,3-dien-5-one.

Molecular Properties

Compound Name(3E)-7-hydroxy-7-methylnona-1,3-dien-5-one
PubChem CID130455903
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3E)-7-hydroxy-7-methylnona-1,3-dien-5-one
SMILESC=C/C=C/C(=O)CC(C)(O)CC
InChIInChI=1S/C10H16O2/c1-4-6-7-9(11)8-10(3,12)5-2/h4,6-7,12H,1,5,8H2,2-3H3/b7-6+
InChIKeyXPGDSBHFIJBNMM-VOTSOKGWSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E)-7-hydroxy-7-methylnona-1,3-dien-5-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)-7-hydroxy-7-methylnona-1,3-dien-5-one?
The IUPAC name of (3E)-7-hydroxy-7-methylnona-1,3-dien-5-one (CID 130455903) is (3E)-7-hydroxy-7-methylnona-1,3-dien-5-one.
What is the SMILES notation for (3E)-7-hydroxy-7-methylnona-1,3-dien-5-one?
The canonical SMILES for (3E)-7-hydroxy-7-methylnona-1,3-dien-5-one is C=C/C=C/C(=O)CC(C)(O)CC.
What is the InChIKey of (3E)-7-hydroxy-7-methylnona-1,3-dien-5-one?
The InChIKey is XPGDSBHFIJBNMM-VOTSOKGWSA-N. The full InChI is InChI=1S/C10H16O2/c1-4-6-7-9(11)8-10(3,12)5-2/h4,6-7,12H,1,5,8H2,2-3H3/b7-6+.
What are the key properties of (3E)-7-hydroxy-7-methylnona-1,3-dien-5-one?
(3E)-7-hydroxy-7-methylnona-1,3-dien-5-one has a molecular weight of 168.24 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-7-hydroxy-7-methylnona-1,3-dien-5-one is sourced from PubChem (CID 130455903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).