3,4,4,5-tetramethyldodec-1-yne-1,3-diol

C16H30O2 — CID 19033533

IUPAC3,4,4,5-tetramethyldodec-1-yne-1,3-diol
SMILESCCCCCCCC(C)C(C)(C)C(C)(O)C#CO
InChIInChI=1S/C16H30O2/c1-6-7-8-9-10-11-14(2)15(3,4)16(5,18)12-13-17/h14,17-18H,6-11H2,1-5H3
InChIKeyCNNLHQFHFVQVHY-UHFFFAOYSA-N
MW254.41 g/mol
LogP4.09
Rot. Bonds8

About 3,4,4,5-tetramethyldodec-1-yne-1,3-diol

3,4,4,5-tetramethyldodec-1-yne-1,3-diol (PubChem CID 19033533) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is 3,4,4,5-tetramethyldodec-1-yne-1,3-diol.

Molecular Properties

Compound Name3,4,4,5-tetramethyldodec-1-yne-1,3-diol
PubChem CID19033533
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name3,4,4,5-tetramethyldodec-1-yne-1,3-diol
SMILESCCCCCCCC(C)C(C)(C)C(C)(O)C#CO
InChIInChI=1S/C16H30O2/c1-6-7-8-9-10-11-14(2)15(3,4)16(5,18)12-13-17/h14,17-18H,6-11H2,1-5H3
InChIKeyCNNLHQFHFVQVHY-UHFFFAOYSA-N
XLogP4.09
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,4,4,5-tetramethyldodec-1-yne-1,3-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 3,4,4,5-tetramethyldodec-1-yne-1,3-diol?
The IUPAC name of 3,4,4,5-tetramethyldodec-1-yne-1,3-diol (CID 19033533) is 3,4,4,5-tetramethyldodec-1-yne-1,3-diol.
What is the SMILES notation for 3,4,4,5-tetramethyldodec-1-yne-1,3-diol?
The canonical SMILES for 3,4,4,5-tetramethyldodec-1-yne-1,3-diol is CCCCCCCC(C)C(C)(C)C(C)(O)C#CO.
What is the InChIKey of 3,4,4,5-tetramethyldodec-1-yne-1,3-diol?
The InChIKey is CNNLHQFHFVQVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2/c1-6-7-8-9-10-11-14(2)15(3,4)16(5,18)12-13-17/h14,17-18H,6-11H2,1-5H3.
What are the key properties of 3,4,4,5-tetramethyldodec-1-yne-1,3-diol?
3,4,4,5-tetramethyldodec-1-yne-1,3-diol has a molecular weight of 254.41 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5-tetramethyldodec-1-yne-1,3-diol is sourced from PubChem (CID 19033533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).