(E)-3-methylhept-2-en-6-ynal

C8H10O — CID 14937332

IUPAC(E)-3-methylhept-2-en-6-ynal
SMILESC#CCC/C(C)=C/C=O
InChIInChI=1S/C8H10O/c1-3-4-5-8(2)6-7-9/h1,6-7H,4-5H2,2H3/b8-6+
InChIKeyPYYRSGRUNQVVOV-SOFGYWHQSA-N
MW122.17 g/mol
LogP1.54
Rot. Bonds3

About (E)-3-methylhept-2-en-6-ynal

(E)-3-methylhept-2-en-6-ynal (PubChem CID 14937332) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is (E)-3-methylhept-2-en-6-ynal.

Molecular Properties

Compound Name(E)-3-methylhept-2-en-6-ynal
PubChem CID14937332
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Name(E)-3-methylhept-2-en-6-ynal
SMILESC#CCC/C(C)=C/C=O
InChIInChI=1S/C8H10O/c1-3-4-5-8(2)6-7-9/h1,6-7H,4-5H2,2H3/b8-6+
InChIKeyPYYRSGRUNQVVOV-SOFGYWHQSA-N
XLogP1.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methylhept-2-en-6-ynal?
The IUPAC name of (E)-3-methylhept-2-en-6-ynal (CID 14937332) is (E)-3-methylhept-2-en-6-ynal.
What is the SMILES notation for (E)-3-methylhept-2-en-6-ynal?
The canonical SMILES for (E)-3-methylhept-2-en-6-ynal is C#CCC/C(C)=C/C=O.
What is the InChIKey of (E)-3-methylhept-2-en-6-ynal?
The InChIKey is PYYRSGRUNQVVOV-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H10O/c1-3-4-5-8(2)6-7-9/h1,6-7H,4-5H2,2H3/b8-6+.
What are the key properties of (E)-3-methylhept-2-en-6-ynal?
(E)-3-methylhept-2-en-6-ynal has a molecular weight of 122.17 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methylhept-2-en-6-ynal is sourced from PubChem (CID 14937332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).