3-methylidenehex-1-en-4-yne

C7H8 — CID 91240511

IUPAC3-methylidenehex-1-en-4-yne
SMILESC=CC(=C)C#CC
InChIInChI=1S/C7H8/c1-4-6-7(3)5-2/h5H,2-3H2,1H3
InChIKeyRNROMEBECBBZQA-UHFFFAOYSA-N
MW92.14 g/mol
LogP1.75
Rot. Bonds1

About 3-methylidenehex-1-en-4-yne

3-methylidenehex-1-en-4-yne (PubChem CID 91240511) has the molecular formula C7H8 and a molecular weight of 92.14 g/mol. Its IUPAC name is 3-methylidenehex-1-en-4-yne.

Molecular Properties

Compound Name3-methylidenehex-1-en-4-yne
PubChem CID91240511
Molecular FormulaC7H8
Molecular Weight92.14 g/mol
Exact Mass92.06
IUPAC Name3-methylidenehex-1-en-4-yne
SMILESC=CC(=C)C#CC
InChIInChI=1S/C7H8/c1-4-6-7(3)5-2/h5H,2-3H2,1H3
InChIKeyRNROMEBECBBZQA-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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Related Compounds

Isoprene
CID 6557
2-Methyl-1,5-hexadien-3-yne
CID 13176
3-Methylene-1-penten-4-yne
CID 12740771
1-Hexen-4-yne
CID 10942337
1-Hepten-4-yne
CID 12623293
Isopren-athylen
CID 20355751
Isoprene-d8
CID 54281788
4,4-Dideutero-2-methyl-1,3-butadiene
CID 129721951
3-Methylidenehex-1-en-5-yne
CID 13070288
2-Methyl-1,3-butadiene-1-13C, >=99 atom % 13C, >=97% (CP), contains p-tert-butylcatechol as stabilizer
CID 71309545
Isoprene-d5
CID 168655223
2,6-Dimethyl-5-methylidenehepta-1,6-dien-3-yne
CID 11309529

Frequently Asked Questions

What is the IUPAC name of 3-methylidenehex-1-en-4-yne?
The IUPAC name of 3-methylidenehex-1-en-4-yne (CID 91240511) is 3-methylidenehex-1-en-4-yne.
What is the SMILES notation for 3-methylidenehex-1-en-4-yne?
The canonical SMILES for 3-methylidenehex-1-en-4-yne is C=CC(=C)C#CC.
What is the InChIKey of 3-methylidenehex-1-en-4-yne?
The InChIKey is RNROMEBECBBZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8/c1-4-6-7(3)5-2/h5H,2-3H2,1H3.
What are the key properties of 3-methylidenehex-1-en-4-yne?
3-methylidenehex-1-en-4-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 3-methylidenehex-1-en-4-yne is sourced from PubChem (CID 91240511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).