8-methyl-3-oxonon-4-enal

C10H16O2 — CID 57199412

IUPAC8-methyl-3-oxonon-4-enal
SMILESCC(C)CCC=CC(=O)CC=O
InChIInChI=1S/C10H16O2/c1-9(2)5-3-4-6-10(12)7-8-11/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyJYDDXAJNAWQTFI-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.14
Rot. Bonds6

About 8-methyl-3-oxonon-4-enal

8-methyl-3-oxonon-4-enal (PubChem CID 57199412) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 8-methyl-3-oxonon-4-enal.

Molecular Properties

Compound Name8-methyl-3-oxonon-4-enal
PubChem CID57199412
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name8-methyl-3-oxonon-4-enal
SMILESCC(C)CCC=CC(=O)CC=O
InChIInChI=1S/C10H16O2/c1-9(2)5-3-4-6-10(12)7-8-11/h4,6,8-9H,3,5,7H2,1-2H3
InChIKeyJYDDXAJNAWQTFI-UHFFFAOYSA-N
XLogP2.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-Octen-4-one, 2,7-dimethyl-
CID 1738173
cis-2-Methyl-5-isopropylhexa-2,5-dienal
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Chamomile octenone
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3-Isopropyl-2-methyl-2,5-heptadien-4-one
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trans-2-Methyl-5-isopropylhexa-2,5-dienal
CID 5281994
(4E,8E)-4,7,7-trimethyl-10-oxododeca-4,8-dienal
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Isogyorinidal
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(2E,6E,9E)-3,7-Dimethyl-8,11-dioxo-2,6,9-dodecatrienal
CID 6443774
2,4-Diethyl-2,6-heptadienal
CID 2724270
2,4-Diethylhepta-2,6-dienal
CID 6115325
(4E,6Z)-10-methylundeca-4,6-diene-3,8-dione
CID 44273774
2-Methyl-5-nonen-4-one
CID 54157266

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-oxonon-4-enal?
The IUPAC name of 8-methyl-3-oxonon-4-enal (CID 57199412) is 8-methyl-3-oxonon-4-enal.
What is the SMILES notation for 8-methyl-3-oxonon-4-enal?
The canonical SMILES for 8-methyl-3-oxonon-4-enal is CC(C)CCC=CC(=O)CC=O.
What is the InChIKey of 8-methyl-3-oxonon-4-enal?
The InChIKey is JYDDXAJNAWQTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-9(2)5-3-4-6-10(12)7-8-11/h4,6,8-9H,3,5,7H2,1-2H3.
What are the key properties of 8-methyl-3-oxonon-4-enal?
8-methyl-3-oxonon-4-enal has a molecular weight of 168.24 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-oxonon-4-enal is sourced from PubChem (CID 57199412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).