(E)-hept-5-en-1-yne

C7H10 — CID 14688757

IUPAC(E)-hept-5-en-1-yne
SMILESC#CCC/C=C/C
InChIInChI=1S/C7H10/c1-3-5-7-6-4-2/h1,4,6H,5,7H2,2H3/b6-4+
InChIKeyOWWQSLQDQSMIDE-GQCTYLIASA-N
MW94.16 g/mol
LogP1.98
Rot. Bonds2

About (E)-hept-5-en-1-yne

(E)-hept-5-en-1-yne (PubChem CID 14688757) has the molecular formula C7H10 and a molecular weight of 94.16 g/mol. Its IUPAC name is (E)-hept-5-en-1-yne.

Molecular Properties

Compound Name(E)-hept-5-en-1-yne
PubChem CID14688757
Molecular FormulaC7H10
Molecular Weight94.16 g/mol
Exact Mass94.08
IUPAC Name(E)-hept-5-en-1-yne
SMILESC#CCC/C=C/C
InChIInChI=1S/C7H10/c1-3-5-7-6-4-2/h1,4,6H,5,7H2,2H3/b6-4+
InChIKeyOWWQSLQDQSMIDE-GQCTYLIASA-N
XLogP1.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.16
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-hept-5-en-1-yne?
The IUPAC name of (E)-hept-5-en-1-yne (CID 14688757) is (E)-hept-5-en-1-yne.
What is the SMILES notation for (E)-hept-5-en-1-yne?
The canonical SMILES for (E)-hept-5-en-1-yne is C#CCC/C=C/C.
What is the InChIKey of (E)-hept-5-en-1-yne?
The InChIKey is OWWQSLQDQSMIDE-GQCTYLIASA-N. The full InChI is InChI=1S/C7H10/c1-3-5-7-6-4-2/h1,4,6H,5,7H2,2H3/b6-4+.
What are the key properties of (E)-hept-5-en-1-yne?
(E)-hept-5-en-1-yne has a molecular weight of 94.16 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-hept-5-en-1-yne is sourced from PubChem (CID 14688757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).