3-methylhexa-1,2-dien-4-yne

C7H8 — CID 91384433

IUPAC3-methylhexa-1,2-dien-4-yne
SMILESC=C=C(C)C#CC
InChIInChI=1S/C7H8/c1-4-6-7(3)5-2/h2H2,1,3H3
InChIKeyLOAADTMZHSLFAF-UHFFFAOYSA-N
MW92.14 g/mol
LogP1.74
Rot. Bonds

About 3-methylhexa-1,2-dien-4-yne

3-methylhexa-1,2-dien-4-yne (PubChem CID 91384433) has the molecular formula C7H8 and a molecular weight of 92.14 g/mol. Its IUPAC name is 3-methylhexa-1,2-dien-4-yne.

Molecular Properties

Compound Name3-methylhexa-1,2-dien-4-yne
PubChem CID91384433
Molecular FormulaC7H8
Molecular Weight92.14 g/mol
Exact Mass92.06
IUPAC Name3-methylhexa-1,2-dien-4-yne
SMILESC=C=C(C)C#CC
InChIInChI=1S/C7H8/c1-4-6-7(3)5-2/h2H2,1,3H3
InChIKeyLOAADTMZHSLFAF-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-methylpenta-3,4-dien-1-ynylbenzene
CID 11182723
ethane;(NE)-N-pent-3-yn-2-ylidenehydroxylamine
CID 143528042
(2R,3S)-3,4-dimethylhexa-4,5-dien-2-ol
CID 130874615
2,3-dimethylhept-2-en-5-yn-4-one
CID 10419236
chloro-dimethyl-(2-methyl-3-methylidenehex-4-yn-2-yl)-λ4-sulfane
CID 130394359
propa-1,2-diene;propan-2-one
CID 159669386
2-methylbuta-2,3-dien-1-ol
CID 12502940
fluoroethane;3-methylbuta-1,2-diene
CID 143722079
N-buta-2,3-dien-2-ylmethanimine
CID 123979076
N'-[(1Z)-2-methylbuta-1,3-dienyl]but-2-ynimidamide
CID 88901115
[(Z)-3-methylhex-2-en-4-ynyl] acetate
CID 15758025
butane-1,4-diol;3-methylbuta-1,2-diene
CID 174287039

Frequently Asked Questions

What is the IUPAC name of 3-methylhexa-1,2-dien-4-yne?
The IUPAC name of 3-methylhexa-1,2-dien-4-yne (CID 91384433) is 3-methylhexa-1,2-dien-4-yne.
What is the SMILES notation for 3-methylhexa-1,2-dien-4-yne?
The canonical SMILES for 3-methylhexa-1,2-dien-4-yne is C=C=C(C)C#CC.
What is the InChIKey of 3-methylhexa-1,2-dien-4-yne?
The InChIKey is LOAADTMZHSLFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8/c1-4-6-7(3)5-2/h2H2,1,3H3.
What are the key properties of 3-methylhexa-1,2-dien-4-yne?
3-methylhexa-1,2-dien-4-yne has a molecular weight of 92.14 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexa-1,2-dien-4-yne is sourced from PubChem (CID 91384433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).