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

C7H8 — CID 91427979

IUPAC2-methylhexa-1,3-dien-5-yne
SMILESC#CC=CC(=C)C
InChIInChI=1S/C7H8/c1-4-5-6-7(2)3/h1,5-6H,2H2,3H3
InChIKeyDDRYBMNQPFYOKF-UHFFFAOYSA-N
MW92.14 g/mol
LogP1.75
Rot. Bonds1

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

2-methylhexa-1,3-dien-5-yne (PubChem CID 91427979) has the molecular formula C7H8 and a molecular weight of 92.14 g/mol. Its IUPAC name is 2-methylhexa-1,3-dien-5-yne.

Molecular Properties

Compound Name2-methylhexa-1,3-dien-5-yne
PubChem CID91427979
Molecular FormulaC7H8
Molecular Weight92.14 g/mol
Exact Mass92.06
IUPAC Name2-methylhexa-1,3-dien-5-yne
SMILESC#CC=CC(=C)C
InChIInChI=1S/C7H8/c1-4-5-6-7(2)3/h1,5-6H,2H2,3H3
InChIKeyDDRYBMNQPFYOKF-UHFFFAOYSA-N
XLogP1.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylhexa-1,3-dien-5-yne?
The IUPAC name of 2-methylhexa-1,3-dien-5-yne (CID 91427979) is 2-methylhexa-1,3-dien-5-yne.
What is the SMILES notation for 2-methylhexa-1,3-dien-5-yne?
The canonical SMILES for 2-methylhexa-1,3-dien-5-yne is C#CC=CC(=C)C.
What is the InChIKey of 2-methylhexa-1,3-dien-5-yne?
The InChIKey is DDRYBMNQPFYOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8/c1-4-5-6-7(2)3/h1,5-6H,2H2,3H3.
What are the key properties of 2-methylhexa-1,3-dien-5-yne?
2-methylhexa-1,3-dien-5-yne has a molecular weight of 92.14 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexa-1,3-dien-5-yne is sourced from PubChem (CID 91427979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).