2-(2-oxopropylidene)heptanedial

C10H14O3 — CID 91158014

IUPAC2-(2-oxopropylidene)heptanedial
SMILESCC(=O)C=C(C=O)CCCCC=O
InChIInChI=1S/C10H14O3/c1-9(13)7-10(8-12)5-3-2-4-6-11/h6-8H,2-5H2,1H3
InChIKeySQMZEFITUHSDEH-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.46
Rot. Bonds7

About 2-(2-oxopropylidene)heptanedial

2-(2-oxopropylidene)heptanedial (PubChem CID 91158014) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-(2-oxopropylidene)heptanedial.

Molecular Properties

Compound Name2-(2-oxopropylidene)heptanedial
PubChem CID91158014
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-(2-oxopropylidene)heptanedial
SMILESCC(=O)C=C(C=O)CCCCC=O
InChIInChI=1S/C10H14O3/c1-9(13)7-10(8-12)5-3-2-4-6-11/h6-8H,2-5H2,1H3
InChIKeySQMZEFITUHSDEH-UHFFFAOYSA-N
XLogP1.46
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-oxopropylidene)heptanedial 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-oxododecanedial
CID 175394430
11-oxoundecanoyl chloride
CID 56995388
10-methyl-9-oxoundec-10-enal
CID 173103991
5,6-dimethylhept-5-enal
CID 101258900
12-oxododecanamide
CID 54019408
17-oxoheptadecanamide
CID 54112129
acetyl 9-oxononanoate
CID 174949350
N-methoxy-9-oxononanamide
CID 144851599
N-methyl-18-oxooctadecanamide
CID 145081820
8-oxodecanal
CID 118225653
4,5-dioxoheptadecanedial
CID 172835159
18-oxooctadecanoyl iodide
CID 88943662

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopropylidene)heptanedial?
The IUPAC name of 2-(2-oxopropylidene)heptanedial (CID 91158014) is 2-(2-oxopropylidene)heptanedial.
What is the SMILES notation for 2-(2-oxopropylidene)heptanedial?
The canonical SMILES for 2-(2-oxopropylidene)heptanedial is CC(=O)C=C(C=O)CCCCC=O.
What is the InChIKey of 2-(2-oxopropylidene)heptanedial?
The InChIKey is SQMZEFITUHSDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-9(13)7-10(8-12)5-3-2-4-6-11/h6-8H,2-5H2,1H3.
What are the key properties of 2-(2-oxopropylidene)heptanedial?
2-(2-oxopropylidene)heptanedial has a molecular weight of 182.22 g/mol, XLogP of 1.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopropylidene)heptanedial is sourced from PubChem (CID 91158014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).