5,5,6-trimethyltridec-3-yne-2,2-diol

C16H30O2 — CID 87174978

IUPAC5,5,6-trimethyltridec-3-yne-2,2-diol
SMILESCCCCCCCC(C)C(C)(C)C#CC(C)(O)O
InChIInChI=1S/C16H30O2/c1-6-7-8-9-10-11-14(2)15(3,4)12-13-16(5,17)18/h14,17-18H,6-11H2,1-5H3
InChIKeySBJGYMAFEJLGIL-UHFFFAOYSA-N
MW254.41 g/mol
LogP3.71
Rot. Bonds7

About 5,5,6-trimethyltridec-3-yne-2,2-diol

5,5,6-trimethyltridec-3-yne-2,2-diol (PubChem CID 87174978) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 5,5,6-trimethyltridec-3-yne-2,2-diol.

Molecular Properties

Compound Name5,5,6-trimethyltridec-3-yne-2,2-diol
PubChem CID87174978
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name5,5,6-trimethyltridec-3-yne-2,2-diol
SMILESCCCCCCCC(C)C(C)(C)C#CC(C)(O)O
InChIInChI=1S/C16H30O2/c1-6-7-8-9-10-11-14(2)15(3,4)12-13-16(5,17)18/h14,17-18H,6-11H2,1-5H3
InChIKeySBJGYMAFEJLGIL-UHFFFAOYSA-N
XLogP3.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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': 'triple_bond', 'substructure': 'N/A'}

Analyze 5,5,6-trimethyltridec-3-yne-2,2-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 5,5,6-trimethyltridec-3-yne-2,2-diol?
The IUPAC name of 5,5,6-trimethyltridec-3-yne-2,2-diol (CID 87174978) is 5,5,6-trimethyltridec-3-yne-2,2-diol.
What is the SMILES notation for 5,5,6-trimethyltridec-3-yne-2,2-diol?
The canonical SMILES for 5,5,6-trimethyltridec-3-yne-2,2-diol is CCCCCCCC(C)C(C)(C)C#CC(C)(O)O.
What is the InChIKey of 5,5,6-trimethyltridec-3-yne-2,2-diol?
The InChIKey is SBJGYMAFEJLGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-6-7-8-9-10-11-14(2)15(3,4)12-13-16(5,17)18/h14,17-18H,6-11H2,1-5H3.
What are the key properties of 5,5,6-trimethyltridec-3-yne-2,2-diol?
5,5,6-trimethyltridec-3-yne-2,2-diol has a molecular weight of 254.41 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6-trimethyltridec-3-yne-2,2-diol is sourced from PubChem (CID 87174978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).