(E)-3-methylhept-2-en-6-yn-1-ol

C8H12O — CID 10582784

IUPAC(E)-3-methylhept-2-en-6-yn-1-ol
SMILESC#CCC/C(C)=C/CO
InChIInChI=1S/C8H12O/c1-3-4-5-8(2)6-7-9/h1,6,9H,4-5,7H2,2H3/b8-6+
InChIKeyUHUIGQPIQSZMCC-SOFGYWHQSA-N
MW124.18 g/mol
LogP1.34
Rot. Bonds3

About (E)-3-methylhept-2-en-6-yn-1-ol

(E)-3-methylhept-2-en-6-yn-1-ol (PubChem CID 10582784) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (E)-3-methylhept-2-en-6-yn-1-ol.

Molecular Properties

Compound Name(E)-3-methylhept-2-en-6-yn-1-ol
PubChem CID10582784
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(E)-3-methylhept-2-en-6-yn-1-ol
SMILESC#CCC/C(C)=C/CO
InChIInChI=1S/C8H12O/c1-3-4-5-8(2)6-7-9/h1,6,9H,4-5,7H2,2H3/b8-6+
InChIKeyUHUIGQPIQSZMCC-SOFGYWHQSA-N
XLogP1.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methylhept-2-en-6-yn-1-ol?
The IUPAC name of (E)-3-methylhept-2-en-6-yn-1-ol (CID 10582784) is (E)-3-methylhept-2-en-6-yn-1-ol.
What is the SMILES notation for (E)-3-methylhept-2-en-6-yn-1-ol?
The canonical SMILES for (E)-3-methylhept-2-en-6-yn-1-ol is C#CCC/C(C)=C/CO.
What is the InChIKey of (E)-3-methylhept-2-en-6-yn-1-ol?
The InChIKey is UHUIGQPIQSZMCC-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H12O/c1-3-4-5-8(2)6-7-9/h1,6,9H,4-5,7H2,2H3/b8-6+.
What are the key properties of (E)-3-methylhept-2-en-6-yn-1-ol?
(E)-3-methylhept-2-en-6-yn-1-ol has a molecular weight of 124.18 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methylhept-2-en-6-yn-1-ol is sourced from PubChem (CID 10582784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).