3-methyloct-2-enal

C9H16O — CID 54333143

IUPAC3-methyloct-2-enal
SMILESCCCCCC(C)=CC=O
InChIInChI=1S/C9H16O/c1-3-4-5-6-9(2)7-8-10/h7-8H,3-6H2,1-2H3
InChIKeySZSUJIHXUCGMHA-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.71
Rot. Bonds5

About 3-methyloct-2-enal

3-methyloct-2-enal (PubChem CID 54333143) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 3-methyloct-2-enal.

Molecular Properties

Compound Name3-methyloct-2-enal
PubChem CID54333143
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name3-methyloct-2-enal
SMILESCCCCCC(C)=CC=O
InChIInChI=1S/C9H16O/c1-3-4-5-6-9(2)7-8-10/h7-8H,3-6H2,1-2H3
InChIKeySZSUJIHXUCGMHA-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
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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Related Compounds

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CID 16741365
4-methylnona-1,3-diene
CID 71327710
(2E,4E)-5-methyldeca-2,4-diene
CID 14899750
butan-1-ol;3,7-dimethylocta-2,6-dienal
CID 175220199
(2E,4E)-5-methyldodeca-2,4-diene
CID 143978306
(E)-3-methylnonadec-2-ene
CID 23160392
2-methylhept-1-en-1-ol
CID 141483452
3-methyldec-2-ene
CID 550799
(2Z,6E)-3,6-dimethylocta-2,6-dienal
CID 124647728
(E)-3-methyltridec-2-ene
CID 22000795
(E)-4-methyldodec-3-en-2-one
CID 19609505
(Z)-4-methylundec-3-en-2-one
CID 121464257

Frequently Asked Questions

What is the IUPAC name of 3-methyloct-2-enal?
The IUPAC name of 3-methyloct-2-enal (CID 54333143) is 3-methyloct-2-enal.
What is the SMILES notation for 3-methyloct-2-enal?
The canonical SMILES for 3-methyloct-2-enal is CCCCCC(C)=CC=O.
What is the InChIKey of 3-methyloct-2-enal?
The InChIKey is SZSUJIHXUCGMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-3-4-5-6-9(2)7-8-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-methyloct-2-enal?
3-methyloct-2-enal has a molecular weight of 140.23 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloct-2-enal is sourced from PubChem (CID 54333143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).