5-butyl-2,3,8-trimethylnona-3,4-dien-6-yne-2,8-diol

C16H26O2 — CID 11054079

IUPAC5-butyl-2,3,8-trimethylnona-3,4-dien-6-yne-2,8-diol
SMILESCCCCC(=C=C(C)C(C)(C)O)C#CC(C)(C)O
InChIInChI=1S/C16H26O2/c1-7-8-9-14(10-11-15(3,4)17)12-13(2)16(5,6)18/h17-18H,7-9H2,1-6H3
InChIKeySUPMKEORRQTBEG-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.19
Rot. Bonds4

About 5-butyl-2,3,8-trimethylnona-3,4-dien-6-yne-2,8-diol

5-butyl-2,3,8-trimethylnona-3,4-dien-6-yne-2,8-diol (PubChem CID 11054079) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 5-butyl-2,3,8-trimethylnona-3,4-dien-6-yne-2,8-diol.

Molecular Properties

Compound Name5-butyl-2,3,8-trimethylnona-3,4-dien-6-yne-2,8-diol
PubChem CID11054079
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name5-butyl-2,3,8-trimethylnona-3,4-dien-6-yne-2,8-diol
SMILESCCCCC(=C=C(C)C(C)(C)O)C#CC(C)(C)O
InChIInChI=1S/C16H26O2/c1-7-8-9-14(10-11-15(3,4)17)12-13(2)16(5,6)18/h17-18H,7-9H2,1-6H3
InChIKeySUPMKEORRQTBEG-UHFFFAOYSA-N
XLogP3.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-butyl-2,3,8-trimethylnona-3,4-dien-6-yne-2,8-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,5,8-Tetramethylnona-3,4-dien-6-yne-2,8-diol
CID 134884787
4-Butyl-6,7-dimethylocta-4,5-dien-2-yne-1,7-diol
CID 134897991
2,3,5-Trimethylundeca-3,4-dien-6-yn-2-ol
CID 11095783
2,6-Dimethyl-5-methylidenehept-3-yne-2,6-diol
CID 13789162

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2,3,8-trimethylnona-3,4-dien-6-yne-2,8-diol?
The IUPAC name of 5-butyl-2,3,8-trimethylnona-3,4-dien-6-yne-2,8-diol (CID 11054079) is 5-butyl-2,3,8-trimethylnona-3,4-dien-6-yne-2,8-diol.
What is the SMILES notation for 5-butyl-2,3,8-trimethylnona-3,4-dien-6-yne-2,8-diol?
The canonical SMILES for 5-butyl-2,3,8-trimethylnona-3,4-dien-6-yne-2,8-diol is CCCCC(=C=C(C)C(C)(C)O)C#CC(C)(C)O.
What is the InChIKey of 5-butyl-2,3,8-trimethylnona-3,4-dien-6-yne-2,8-diol?
The InChIKey is SUPMKEORRQTBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-7-8-9-14(10-11-15(3,4)17)12-13(2)16(5,6)18/h17-18H,7-9H2,1-6H3.
What are the key properties of 5-butyl-2,3,8-trimethylnona-3,4-dien-6-yne-2,8-diol?
5-butyl-2,3,8-trimethylnona-3,4-dien-6-yne-2,8-diol has a molecular weight of 250.38 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2,3,8-trimethylnona-3,4-dien-6-yne-2,8-diol is sourced from PubChem (CID 11054079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).