6-(2-hydroxyethyl)-4,4-dimethoxypentadec-5-en-7-one

C19H36O4 — CID 91292112

IUPAC6-(2-hydroxyethyl)-4,4-dimethoxypentadec-5-en-7-one
SMILESCCCCCCCCC(=O)C(=CC(CCC)(OC)OC)CCO
InChIInChI=1S/C19H36O4/c1-5-7-8-9-10-11-12-18(21)17(13-15-20)16-19(22-3,23-4)14-6-2/h16,20H,5-15H2,1-4H3
InChIKeySWGQRPYDPTUCTF-UHFFFAOYSA-N
MW328.49 g/mol
LogP4.40
Rot. Bonds15

About 6-(2-hydroxyethyl)-4,4-dimethoxypentadec-5-en-7-one

6-(2-hydroxyethyl)-4,4-dimethoxypentadec-5-en-7-one (PubChem CID 91292112) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 6-(2-hydroxyethyl)-4,4-dimethoxypentadec-5-en-7-one.

Molecular Properties

Compound Name6-(2-hydroxyethyl)-4,4-dimethoxypentadec-5-en-7-one
PubChem CID91292112
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name6-(2-hydroxyethyl)-4,4-dimethoxypentadec-5-en-7-one
SMILESCCCCCCCCC(=O)C(=CC(CCC)(OC)OC)CCO
InChIInChI=1S/C19H36O4/c1-5-7-8-9-10-11-12-18(21)17(13-15-20)16-19(22-3,23-4)14-6-2/h16,20H,5-15H2,1-4H3
InChIKeySWGQRPYDPTUCTF-UHFFFAOYSA-N
XLogP4.40
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-(2-hydroxyethyl)-4,4-dimethoxypentadec-5-en-7-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 6-(2-hydroxyethyl)-4,4-dimethoxypentadec-5-en-7-one?
The IUPAC name of 6-(2-hydroxyethyl)-4,4-dimethoxypentadec-5-en-7-one (CID 91292112) is 6-(2-hydroxyethyl)-4,4-dimethoxypentadec-5-en-7-one.
What is the SMILES notation for 6-(2-hydroxyethyl)-4,4-dimethoxypentadec-5-en-7-one?
The canonical SMILES for 6-(2-hydroxyethyl)-4,4-dimethoxypentadec-5-en-7-one is CCCCCCCCC(=O)C(=CC(CCC)(OC)OC)CCO.
What is the InChIKey of 6-(2-hydroxyethyl)-4,4-dimethoxypentadec-5-en-7-one?
The InChIKey is SWGQRPYDPTUCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-5-7-8-9-10-11-12-18(21)17(13-15-20)16-19(22-3,23-4)14-6-2/h16,20H,5-15H2,1-4H3.
What are the key properties of 6-(2-hydroxyethyl)-4,4-dimethoxypentadec-5-en-7-one?
6-(2-hydroxyethyl)-4,4-dimethoxypentadec-5-en-7-one has a molecular weight of 328.49 g/mol, XLogP of 4.40, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-hydroxyethyl)-4,4-dimethoxypentadec-5-en-7-one is sourced from PubChem (CID 91292112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).