2-methylhept-1-en-6-yne

C8H12 — CID 10396805

IUPAC2-methylhept-1-en-6-yne
SMILESC#CCCCC(=C)C
InChIInChI=1S/C8H12/c1-4-5-6-7-8(2)3/h1H,2,5-7H2,3H3
InChIKeyZEOHPLPFOCOAMD-UHFFFAOYSA-N
MW108.18 g/mol
LogP2.37
Rot. Bonds3

About 2-methylhept-1-en-6-yne

2-methylhept-1-en-6-yne (PubChem CID 10396805) has the molecular formula C8H12 and a molecular weight of 108.18 g/mol. Its IUPAC name is 2-methylhept-1-en-6-yne.

Molecular Properties

Compound Name2-methylhept-1-en-6-yne
PubChem CID10396805
Molecular FormulaC8H12
Molecular Weight108.18 g/mol
Exact Mass108.09
IUPAC Name2-methylhept-1-en-6-yne
SMILESC#CCCCC(=C)C
InChIInChI=1S/C8H12/c1-4-5-6-7-8(2)3/h1H,2,5-7H2,3H3
InChIKeyZEOHPLPFOCOAMD-UHFFFAOYSA-N
XLogP2.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.18
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-methylhept-1-en-6-yne?
The IUPAC name of 2-methylhept-1-en-6-yne (CID 10396805) is 2-methylhept-1-en-6-yne.
What is the SMILES notation for 2-methylhept-1-en-6-yne?
The canonical SMILES for 2-methylhept-1-en-6-yne is C#CCCCC(=C)C.
What is the InChIKey of 2-methylhept-1-en-6-yne?
The InChIKey is ZEOHPLPFOCOAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12/c1-4-5-6-7-8(2)3/h1H,2,5-7H2,3H3.
What are the key properties of 2-methylhept-1-en-6-yne?
2-methylhept-1-en-6-yne has a molecular weight of 108.18 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhept-1-en-6-yne is sourced from PubChem (CID 10396805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).