(2E,6E,8E)-3,7-dimethylundeca-2,6,8-trien-4-yn-1-ol

C13H18O — CID 18989976

IUPAC(2E,6E,8E)-3,7-dimethylundeca-2,6,8-trien-4-yn-1-ol
SMILESCC/C=C/C(C)=C/C#C/C(C)=C/CO
InChIInChI=1S/C13H18O/c1-4-5-7-12(2)8-6-9-13(3)10-11-14/h5,7-8,10,14H,4,11H2,1-3H3/b7-5+,12-8+,13-10+
InChIKeyTXLPAXBLVKLQIO-WZFKEYBNSA-N
MW190.29 g/mol
LogP2.84
Rot. Bonds3

About (2E,6E,8E)-3,7-dimethylundeca-2,6,8-trien-4-yn-1-ol

(2E,6E,8E)-3,7-dimethylundeca-2,6,8-trien-4-yn-1-ol (PubChem CID 18989976) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is (2E,6E,8E)-3,7-dimethylundeca-2,6,8-trien-4-yn-1-ol.

Molecular Properties

Compound Name(2E,6E,8E)-3,7-dimethylundeca-2,6,8-trien-4-yn-1-ol
PubChem CID18989976
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name(2E,6E,8E)-3,7-dimethylundeca-2,6,8-trien-4-yn-1-ol
SMILESCC/C=C/C(C)=C/C#C/C(C)=C/CO
InChIInChI=1S/C13H18O/c1-4-5-7-12(2)8-6-9-13(3)10-11-14/h5,7-8,10,14H,4,11H2,1-3H3/b7-5+,12-8+,13-10+
InChIKeyTXLPAXBLVKLQIO-WZFKEYBNSA-N
XLogP2.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E,6E,8E)-3,7-dimethylundeca-2,6,8-trien-4-yn-1-ol 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 (2E,6E,8E)-3,7-dimethylundeca-2,6,8-trien-4-yn-1-ol?
The IUPAC name of (2E,6E,8E)-3,7-dimethylundeca-2,6,8-trien-4-yn-1-ol (CID 18989976) is (2E,6E,8E)-3,7-dimethylundeca-2,6,8-trien-4-yn-1-ol.
What is the SMILES notation for (2E,6E,8E)-3,7-dimethylundeca-2,6,8-trien-4-yn-1-ol?
The canonical SMILES for (2E,6E,8E)-3,7-dimethylundeca-2,6,8-trien-4-yn-1-ol is CC/C=C/C(C)=C/C#C/C(C)=C/CO.
What is the InChIKey of (2E,6E,8E)-3,7-dimethylundeca-2,6,8-trien-4-yn-1-ol?
The InChIKey is TXLPAXBLVKLQIO-WZFKEYBNSA-N. The full InChI is InChI=1S/C13H18O/c1-4-5-7-12(2)8-6-9-13(3)10-11-14/h5,7-8,10,14H,4,11H2,1-3H3/b7-5+,12-8+,13-10+.
What are the key properties of (2E,6E,8E)-3,7-dimethylundeca-2,6,8-trien-4-yn-1-ol?
(2E,6E,8E)-3,7-dimethylundeca-2,6,8-trien-4-yn-1-ol has a molecular weight of 190.29 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,8E)-3,7-dimethylundeca-2,6,8-trien-4-yn-1-ol is sourced from PubChem (CID 18989976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).