(E)-7-methyloct-2-enal

C9H16O — CID 87291600

IUPAC(E)-7-methyloct-2-enal
SMILESCC(C)CCC/C=C/C=O
InChIInChI=1S/C9H16O/c1-9(2)7-5-3-4-6-8-10/h4,6,8-9H,3,5,7H2,1-2H3/b6-4+
InChIKeyFZVMEYWMTUXZJF-GQCTYLIASA-N
MW140.23 g/mol
LogP2.57
Rot. Bonds5

About (E)-7-methyloct-2-enal

(E)-7-methyloct-2-enal (PubChem CID 87291600) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (E)-7-methyloct-2-enal.

Molecular Properties

Compound Name(E)-7-methyloct-2-enal
PubChem CID87291600
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(E)-7-methyloct-2-enal
SMILESCC(C)CCC/C=C/C=O
InChIInChI=1S/C9H16O/c1-9(2)7-5-3-4-6-8-10/h4,6,8-9H,3,5,7H2,1-2H3/b6-4+
InChIKeyFZVMEYWMTUXZJF-GQCTYLIASA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-7-methyloct-2-enal?
The IUPAC name of (E)-7-methyloct-2-enal (CID 87291600) is (E)-7-methyloct-2-enal.
What is the SMILES notation for (E)-7-methyloct-2-enal?
The canonical SMILES for (E)-7-methyloct-2-enal is CC(C)CCC/C=C/C=O.
What is the InChIKey of (E)-7-methyloct-2-enal?
The InChIKey is FZVMEYWMTUXZJF-GQCTYLIASA-N. The full InChI is InChI=1S/C9H16O/c1-9(2)7-5-3-4-6-8-10/h4,6,8-9H,3,5,7H2,1-2H3/b6-4+.
What are the key properties of (E)-7-methyloct-2-enal?
(E)-7-methyloct-2-enal has a molecular weight of 140.23 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-methyloct-2-enal is sourced from PubChem (CID 87291600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).