4-methyloct-2-enal

C9H16O — CID 54031290

IUPAC4-methyloct-2-enal
SMILESCCCCC(C)C=CC=O
InChIInChI=1S/C9H16O/c1-3-4-6-9(2)7-5-8-10/h5,7-9H,3-4,6H2,1-2H3
InChIKeyQMPHAZIEKGLAIN-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.57
Rot. Bonds5

About 4-methyloct-2-enal

4-methyloct-2-enal (PubChem CID 54031290) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 4-methyloct-2-enal.

Molecular Properties

Compound Name4-methyloct-2-enal
PubChem CID54031290
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name4-methyloct-2-enal
SMILESCCCCC(C)C=CC=O
InChIInChI=1S/C9H16O/c1-3-4-6-9(2)7-5-8-10/h5,7-9H,3-4,6H2,1-2H3
InChIKeyQMPHAZIEKGLAIN-UHFFFAOYSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Nonenal
CID 5283335
(E)-2-Octenal
CID 5283324
2,4-Decadienal
CID 5283349
(2E)-Decenal
CID 5283345
(Z)-non-2-enal
CID 5354833
(E)-2-Undecenal
CID 5283356
Oct-2-enal
CID 16900
(Z)-2-Octenal
CID 6427080
2-Dodecenal
CID 5283361
2-Tridecenal
CID 5283363
(E)-2-Tetradecenal
CID 5283366
Non-2-enal
CID 17166

Frequently Asked Questions

What is the IUPAC name of 4-methyloct-2-enal?
The IUPAC name of 4-methyloct-2-enal (CID 54031290) is 4-methyloct-2-enal.
What is the SMILES notation for 4-methyloct-2-enal?
The canonical SMILES for 4-methyloct-2-enal is CCCCC(C)C=CC=O.
What is the InChIKey of 4-methyloct-2-enal?
The InChIKey is QMPHAZIEKGLAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-3-4-6-9(2)7-5-8-10/h5,7-9H,3-4,6H2,1-2H3.
What are the key properties of 4-methyloct-2-enal?
4-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 4-methyloct-2-enal is sourced from PubChem (CID 54031290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).