hepta-3,4-dien-1-yne

C7H8 — CID 123602193

IUPAChepta-3,4-dien-1-yne
SMILESC#CC=C=CCC
InChIInChI=1S/C7H8/c1-3-5-7-6-4-2/h1,5-6H,4H2,2H3
InChIKeyBLRPMBWFXCITNH-UHFFFAOYSA-N
MW92.14 g/mol
LogP1.74
Rot. Bonds1

About hepta-3,4-dien-1-yne

hepta-3,4-dien-1-yne (PubChem CID 123602193) has the molecular formula C7H8 and a molecular weight of 92.14 g/mol. Its IUPAC name is hepta-3,4-dien-1-yne.

Molecular Properties

Compound Namehepta-3,4-dien-1-yne
PubChem CID123602193
Molecular FormulaC7H8
Molecular Weight92.14 g/mol
Exact Mass92.06
IUPAC Namehepta-3,4-dien-1-yne
SMILESC#CC=C=CCC
InChIInChI=1S/C7H8/c1-3-5-7-6-4-2/h1,5-6H,4H2,2H3
InChIKeyBLRPMBWFXCITNH-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
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

nona-5,6-dien-1-yne
CID 123395060
1,1,1-trichlorohexa-2,3-diene
CID 119097671
(8E,10E,12E)-pentadeca-3,4,8,10,12-pentaene
CID 173137684
(E)-hex-3-en-1-yne
CID 5367402
N-(2-methylpropyl)-N-propan-2-ylpenta-1,2-dien-1-amine
CID 139302204
2-methylnona-2,5,6-triene
CID 173409169
octa-4,5-dien-1-amine
CID 55284757
dodeca-3,4-diene
CID 91492112
octa-4,5-dien-1-ol
CID 14002940
but-1-ene-1-thione
CID 14644479
propane;prop-1-ene;prop-1-yne
CID 144517597
4-propyldeca-6,7-dien-4-ol
CID 25215152

Frequently Asked Questions

What is the IUPAC name of hepta-3,4-dien-1-yne?
The IUPAC name of hepta-3,4-dien-1-yne (CID 123602193) is hepta-3,4-dien-1-yne.
What is the SMILES notation for hepta-3,4-dien-1-yne?
The canonical SMILES for hepta-3,4-dien-1-yne is C#CC=C=CCC.
What is the InChIKey of hepta-3,4-dien-1-yne?
The InChIKey is BLRPMBWFXCITNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8/c1-3-5-7-6-4-2/h1,5-6H,4H2,2H3.
What are the key properties of hepta-3,4-dien-1-yne?
hepta-3,4-dien-1-yne has a molecular weight of 92.14 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-3,4-dien-1-yne is sourced from PubChem (CID 123602193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).