3-methyl-7-oxooct-3-enal

C9H14O2 — CID 91303199

IUPAC3-methyl-7-oxooct-3-enal
SMILESCC(=O)CCC=C(C)CC=O
InChIInChI=1S/C9H14O2/c1-8(6-7-10)4-3-5-9(2)11/h4,7H,3,5-6H2,1-2H3
InChIKeyCAESFBGJQLKECB-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.89
Rot. Bonds5

About 3-methyl-7-oxooct-3-enal

3-methyl-7-oxooct-3-enal (PubChem CID 91303199) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-methyl-7-oxooct-3-enal.

Molecular Properties

Compound Name3-methyl-7-oxooct-3-enal
PubChem CID91303199
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-methyl-7-oxooct-3-enal
SMILESCC(=O)CCC=C(C)CC=O
InChIInChI=1S/C9H14O2/c1-8(6-7-10)4-3-5-9(2)11/h4,7H,3,5-6H2,1-2H3
InChIKeyCAESFBGJQLKECB-UHFFFAOYSA-N
XLogP1.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,8-dimethyl-12-oxotrideca-4,8-dienal
CID 71381085
(3E,7Z)-8-fluoro-3,7-dimethylocta-3,7-dienal
CID 24974009
(5E,9E)-6,10-dimethyldodeca-5,9-dien-2-one
CID 5363460
(2E,6E)-2,6-dimethyl-10-oxoundeca-2,6-dienal
CID 87827115
(5E,9Z)-6,10,14-trimethylheptadeca-5,9,13-trien-2-one
CID 162428625
11-chloro-6,10-dimethylundeca-5,9-dien-2-one
CID 173363850
(E)-5-hydroxy-3-methylpent-3-enal
CID 88818950
(2S,5E,9E)-5,9-dimethyl-13-oxo-2-propan-2-yltetradeca-5,9-dienal
CID 101253744
(2E,6E,10E,14E,18E)-2,6,10,14,18-pentamethyl-22-oxotricosa-2,6,10,14,18-pentaenamide
CID 15069733
(5E,9E)-11-methoxy-6,10-dimethylundeca-5,9-dien-2-one
CID 88828035
(5E,10E)-6-methyldodeca-5,10-dien-2-one
CID 21432644
(E)-2-chloro-6-oxohept-2-enal
CID 90474693

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-oxooct-3-enal?
The IUPAC name of 3-methyl-7-oxooct-3-enal (CID 91303199) is 3-methyl-7-oxooct-3-enal.
What is the SMILES notation for 3-methyl-7-oxooct-3-enal?
The canonical SMILES for 3-methyl-7-oxooct-3-enal is CC(=O)CCC=C(C)CC=O.
What is the InChIKey of 3-methyl-7-oxooct-3-enal?
The InChIKey is CAESFBGJQLKECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-8(6-7-10)4-3-5-9(2)11/h4,7H,3,5-6H2,1-2H3.
What are the key properties of 3-methyl-7-oxooct-3-enal?
3-methyl-7-oxooct-3-enal has a molecular weight of 154.21 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-oxooct-3-enal is sourced from PubChem (CID 91303199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).