4-hydroxy-2,10-dimethylundec-4-en-7-yn-6-one

C13H20O2 — CID 163055333

IUPAC4-hydroxy-2,10-dimethylundec-4-en-7-yn-6-one
SMILESCC(C)CC#CC(=O)C=C(O)CC(C)C
InChIInChI=1S/C13H20O2/c1-10(2)6-5-7-12(14)9-13(15)8-11(3)4/h9-11,15H,6,8H2,1-4H3
InChIKeyKVXQNMRFYGZVPU-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.09
Rot. Bonds4

About 4-hydroxy-2,10-dimethylundec-4-en-7-yn-6-one

4-hydroxy-2,10-dimethylundec-4-en-7-yn-6-one (PubChem CID 163055333) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-hydroxy-2,10-dimethylundec-4-en-7-yn-6-one.

Molecular Properties

Compound Name4-hydroxy-2,10-dimethylundec-4-en-7-yn-6-one
PubChem CID163055333
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4-hydroxy-2,10-dimethylundec-4-en-7-yn-6-one
SMILESCC(C)CC#CC(=O)C=C(O)CC(C)C
InChIInChI=1S/C13H20O2/c1-10(2)6-5-7-12(14)9-13(15)8-11(3)4/h9-11,15H,6,8H2,1-4H3
InChIKeyKVXQNMRFYGZVPU-UHFFFAOYSA-N
XLogP3.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-hydroxy-2,10-dimethylundec-4-en-7-yn-6-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 4-hydroxy-2,10-dimethylundec-4-en-7-yn-6-one?
The IUPAC name of 4-hydroxy-2,10-dimethylundec-4-en-7-yn-6-one (CID 163055333) is 4-hydroxy-2,10-dimethylundec-4-en-7-yn-6-one.
What is the SMILES notation for 4-hydroxy-2,10-dimethylundec-4-en-7-yn-6-one?
The canonical SMILES for 4-hydroxy-2,10-dimethylundec-4-en-7-yn-6-one is CC(C)CC#CC(=O)C=C(O)CC(C)C.
What is the InChIKey of 4-hydroxy-2,10-dimethylundec-4-en-7-yn-6-one?
The InChIKey is KVXQNMRFYGZVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(2)6-5-7-12(14)9-13(15)8-11(3)4/h9-11,15H,6,8H2,1-4H3.
What are the key properties of 4-hydroxy-2,10-dimethylundec-4-en-7-yn-6-one?
4-hydroxy-2,10-dimethylundec-4-en-7-yn-6-one has a molecular weight of 208.30 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,10-dimethylundec-4-en-7-yn-6-one is sourced from PubChem (CID 163055333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).