2-propylidenepentanedial

C8H12O2 — CID 91586241

IUPAC2-propylidenepentanedial
SMILESCCC=C(C=O)CCC=O
InChIInChI=1S/C8H12O2/c1-2-4-8(7-10)5-3-6-9/h4,6-7H,2-3,5H2,1H3
InChIKeyNYAXFBWUIKBXMC-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.50
Rot. Bonds5

About 2-propylidenepentanedial

2-propylidenepentanedial (PubChem CID 91586241) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 2-propylidenepentanedial.

Molecular Properties

Compound Name2-propylidenepentanedial
PubChem CID91586241
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name2-propylidenepentanedial
SMILESCCC=C(C=O)CCC=O
InChIInChI=1S/C8H12O2/c1-2-4-8(7-10)5-3-6-9/h4,6-7H,2-3,5H2,1H3
InChIKeyNYAXFBWUIKBXMC-UHFFFAOYSA-N
XLogP1.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-propylidenepentanedial with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-prop-2-enylidenepentanedial
CID 88740289
2-pentylideneoctanal
CID 57053473
2-octadecyldocos-2-enal
CID 54072385
2-hexylidenenonanal
CID 54074680
4-oxodec-7-enal
CID 3016242
4-oxohexanal;zirconium
CID 175550400
2-(2-chloroethyl)tricos-2-enal
CID 175199289
4-methylideneheptanal
CID 130026370
(Z)-2-bromopent-2-enal
CID 16664496
2,5-dioxopentanoic acid
CID 87139095
6,10-bis(ethenyl)-2-methyltrideca-2,6,10-triene
CID 123903824
2-(2-oxopropylidene)heptanedial
CID 91158014

Frequently Asked Questions

What is the IUPAC name of 2-propylidenepentanedial?
The IUPAC name of 2-propylidenepentanedial (CID 91586241) is 2-propylidenepentanedial.
What is the SMILES notation for 2-propylidenepentanedial?
The canonical SMILES for 2-propylidenepentanedial is CCC=C(C=O)CCC=O.
What is the InChIKey of 2-propylidenepentanedial?
The InChIKey is NYAXFBWUIKBXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-2-4-8(7-10)5-3-6-9/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 2-propylidenepentanedial?
2-propylidenepentanedial has a molecular weight of 140.18 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylidenepentanedial is sourced from PubChem (CID 91586241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).