(3E)-3,4-dimethylnona-3,7,8-trien-5-yn-2-ol

C11H14O — CID 134897939

IUPAC(3E)-3,4-dimethylnona-3,7,8-trien-5-yn-2-ol
SMILESC=C=CC#C/C(C)=C(\C)C(C)O
InChIInChI=1S/C11H14O/c1-5-6-7-8-9(2)10(3)11(4)12/h6,11-12H,1H2,2-4H3/b10-9+
InChIKeyQHERNLFWELMAHQ-MDZDMXLPSA-N
MW162.23 g/mol
LogP2.05
Rot. Bonds1

About (3E)-3,4-dimethylnona-3,7,8-trien-5-yn-2-ol

(3E)-3,4-dimethylnona-3,7,8-trien-5-yn-2-ol (PubChem CID 134897939) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is (3E)-3,4-dimethylnona-3,7,8-trien-5-yn-2-ol.

Molecular Properties

Compound Name(3E)-3,4-dimethylnona-3,7,8-trien-5-yn-2-ol
PubChem CID134897939
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name(3E)-3,4-dimethylnona-3,7,8-trien-5-yn-2-ol
SMILESC=C=CC#C/C(C)=C(\C)C(C)O
InChIInChI=1S/C11H14O/c1-5-6-7-8-9(2)10(3)11(4)12/h6,11-12H,1H2,2-4H3/b10-9+
InChIKeyQHERNLFWELMAHQ-MDZDMXLPSA-N
XLogP2.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3,4-dimethylnona-3,7,8-trien-5-yn-2-ol?
The IUPAC name of (3E)-3,4-dimethylnona-3,7,8-trien-5-yn-2-ol (CID 134897939) is (3E)-3,4-dimethylnona-3,7,8-trien-5-yn-2-ol.
What is the SMILES notation for (3E)-3,4-dimethylnona-3,7,8-trien-5-yn-2-ol?
The canonical SMILES for (3E)-3,4-dimethylnona-3,7,8-trien-5-yn-2-ol is C=C=CC#C/C(C)=C(\C)C(C)O.
What is the InChIKey of (3E)-3,4-dimethylnona-3,7,8-trien-5-yn-2-ol?
The InChIKey is QHERNLFWELMAHQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H14O/c1-5-6-7-8-9(2)10(3)11(4)12/h6,11-12H,1H2,2-4H3/b10-9+.
What are the key properties of (3E)-3,4-dimethylnona-3,7,8-trien-5-yn-2-ol?
(3E)-3,4-dimethylnona-3,7,8-trien-5-yn-2-ol has a molecular weight of 162.23 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3,4-dimethylnona-3,7,8-trien-5-yn-2-ol is sourced from PubChem (CID 134897939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).