6,9-diethyl-3,12-dimethyltetradec-7-yne-6,9-diol

C20H38O2 — CID 87433807

IUPAC6,9-diethyl-3,12-dimethyltetradec-7-yne-6,9-diol
SMILESCCC(C)CCC(O)(C#CC(O)(CC)CCC(C)CC)CC
InChIInChI=1S/C20H38O2/c1-7-17(5)11-13-19(21,9-3)15-16-20(22,10-4)14-12-18(6)8-2/h17-18,21-22H,7-14H2,1-6H3
InChIKeyCQVRVGXXSMYDBK-UHFFFAOYSA-N
MW310.52 g/mol
LogP4.92
Rot. Bonds10

About 6,9-diethyl-3,12-dimethyltetradec-7-yne-6,9-diol

6,9-diethyl-3,12-dimethyltetradec-7-yne-6,9-diol (PubChem CID 87433807) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 6,9-diethyl-3,12-dimethyltetradec-7-yne-6,9-diol.

Molecular Properties

Compound Name6,9-diethyl-3,12-dimethyltetradec-7-yne-6,9-diol
PubChem CID87433807
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name6,9-diethyl-3,12-dimethyltetradec-7-yne-6,9-diol
SMILESCCC(C)CCC(O)(C#CC(O)(CC)CCC(C)CC)CC
InChIInChI=1S/C20H38O2/c1-7-17(5)11-13-19(21,9-3)15-16-20(22,10-4)14-12-18(6)8-2/h17-18,21-22H,7-14H2,1-6H3
InChIKeyCQVRVGXXSMYDBK-UHFFFAOYSA-N
XLogP4.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.52
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,9-diethyl-3,12-dimethyltetradec-7-yne-6,9-diol 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 6,9-diethyl-3,12-dimethyltetradec-7-yne-6,9-diol?
The IUPAC name of 6,9-diethyl-3,12-dimethyltetradec-7-yne-6,9-diol (CID 87433807) is 6,9-diethyl-3,12-dimethyltetradec-7-yne-6,9-diol.
What is the SMILES notation for 6,9-diethyl-3,12-dimethyltetradec-7-yne-6,9-diol?
The canonical SMILES for 6,9-diethyl-3,12-dimethyltetradec-7-yne-6,9-diol is CCC(C)CCC(O)(C#CC(O)(CC)CCC(C)CC)CC.
What is the InChIKey of 6,9-diethyl-3,12-dimethyltetradec-7-yne-6,9-diol?
The InChIKey is CQVRVGXXSMYDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-7-17(5)11-13-19(21,9-3)15-16-20(22,10-4)14-12-18(6)8-2/h17-18,21-22H,7-14H2,1-6H3.
What are the key properties of 6,9-diethyl-3,12-dimethyltetradec-7-yne-6,9-diol?
6,9-diethyl-3,12-dimethyltetradec-7-yne-6,9-diol has a molecular weight of 310.52 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-diethyl-3,12-dimethyltetradec-7-yne-6,9-diol is sourced from PubChem (CID 87433807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).