2-methylhexa-1,5-dien-3-yne

C7H8 — CID 13176

IUPAC2-methylhexa-1,5-dien-3-yne
SMILESC=CC#CC(=C)C
InChIInChI=1S/C7H8/c1-4-5-6-7(2)3/h4H,1-2H2,3H3
InChIKeyJDIZEHGMNIBSPL-UHFFFAOYSA-N
MW92.14 g/mol
LogP1.75
Rot. Bonds

About 2-methylhexa-1,5-dien-3-yne

2-methylhexa-1,5-dien-3-yne (PubChem CID 13176) has the molecular formula C7H8 and a molecular weight of 92.14 g/mol. Its IUPAC name is 2-methylhexa-1,5-dien-3-yne.

Molecular Properties

Compound Name2-methylhexa-1,5-dien-3-yne
PubChem CID13176
Molecular FormulaC7H8
Molecular Weight92.14 g/mol
Exact Mass92.06
IUPAC Name2-methylhexa-1,5-dien-3-yne
SMILESC=CC#CC(=C)C
InChIInChI=1S/C7H8/c1-4-5-6-7(2)3/h4H,1-2H2,3H3
InChIKeyJDIZEHGMNIBSPL-UHFFFAOYSA-N
XLogP1.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50092.14
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 2-methylhexa-1,5-dien-3-yne?
The IUPAC name of 2-methylhexa-1,5-dien-3-yne (CID 13176) is 2-methylhexa-1,5-dien-3-yne.
What is the SMILES notation for 2-methylhexa-1,5-dien-3-yne?
The canonical SMILES for 2-methylhexa-1,5-dien-3-yne is C=CC#CC(=C)C.
What is the InChIKey of 2-methylhexa-1,5-dien-3-yne?
The InChIKey is JDIZEHGMNIBSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8/c1-4-5-6-7(2)3/h4H,1-2H2,3H3.
What are the key properties of 2-methylhexa-1,5-dien-3-yne?
2-methylhexa-1,5-dien-3-yne has a molecular weight of 92.14 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexa-1,5-dien-3-yne is sourced from PubChem (CID 13176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).