3-ethenyl-2-oxooctanal

C10H16O2 — CID 87377175

IUPAC3-ethenyl-2-oxooctanal
SMILESC=CC(CCCCC)C(=O)C=O
InChIInChI=1S/C10H16O2/c1-3-5-6-7-9(4-2)10(12)8-11/h4,8-9H,2-3,5-7H2,1H3
InChIKeyFSMUCNCCJRKONV-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.14
Rot. Bonds7

About 3-ethenyl-2-oxooctanal

3-ethenyl-2-oxooctanal (PubChem CID 87377175) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-ethenyl-2-oxooctanal.

Molecular Properties

Compound Name3-ethenyl-2-oxooctanal
PubChem CID87377175
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3-ethenyl-2-oxooctanal
SMILESC=CC(CCCCC)C(=O)C=O
InChIInChI=1S/C10H16O2/c1-3-5-6-7-9(4-2)10(12)8-11/h4,8-9H,2-3,5-7H2,1H3
InChIKeyFSMUCNCCJRKONV-UHFFFAOYSA-N
XLogP2.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-2-oxooctanal?
The IUPAC name of 3-ethenyl-2-oxooctanal (CID 87377175) is 3-ethenyl-2-oxooctanal.
What is the SMILES notation for 3-ethenyl-2-oxooctanal?
The canonical SMILES for 3-ethenyl-2-oxooctanal is C=CC(CCCCC)C(=O)C=O.
What is the InChIKey of 3-ethenyl-2-oxooctanal?
The InChIKey is FSMUCNCCJRKONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-5-6-7-9(4-2)10(12)8-11/h4,8-9H,2-3,5-7H2,1H3.
What are the key properties of 3-ethenyl-2-oxooctanal?
3-ethenyl-2-oxooctanal has a molecular weight of 168.24 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-2-oxooctanal is sourced from PubChem (CID 87377175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).