6-methylhept-6-en-3-yn-1-ol

C8H12O — CID 130128734

IUPAC6-methylhept-6-en-3-yn-1-ol
SMILESC=C(C)CC#CCCO
InChIInChI=1S/C8H12O/c1-8(2)6-4-3-5-7-9/h9H,1,5-7H2,2H3
InChIKeyDBRRMYIGNAXUPM-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.34
Rot. Bonds2

About 6-methylhept-6-en-3-yn-1-ol

6-methylhept-6-en-3-yn-1-ol (PubChem CID 130128734) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is 6-methylhept-6-en-3-yn-1-ol.

Molecular Properties

Compound Name6-methylhept-6-en-3-yn-1-ol
PubChem CID130128734
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name6-methylhept-6-en-3-yn-1-ol
SMILESC=C(C)CC#CCCO
InChIInChI=1S/C8H12O/c1-8(2)6-4-3-5-7-9/h9H,1,5-7H2,2H3
InChIKeyDBRRMYIGNAXUPM-UHFFFAOYSA-N
XLogP1.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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 6-methylhept-6-en-3-yn-1-ol?
The IUPAC name of 6-methylhept-6-en-3-yn-1-ol (CID 130128734) is 6-methylhept-6-en-3-yn-1-ol.
What is the SMILES notation for 6-methylhept-6-en-3-yn-1-ol?
The canonical SMILES for 6-methylhept-6-en-3-yn-1-ol is C=C(C)CC#CCCO.
What is the InChIKey of 6-methylhept-6-en-3-yn-1-ol?
The InChIKey is DBRRMYIGNAXUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-8(2)6-4-3-5-7-9/h9H,1,5-7H2,2H3.
What are the key properties of 6-methylhept-6-en-3-yn-1-ol?
6-methylhept-6-en-3-yn-1-ol has a molecular weight of 124.18 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylhept-6-en-3-yn-1-ol is sourced from PubChem (CID 130128734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).