3-(1-oxo-1-propoxypropan-2-ylidene)pentanedioic acid

C11H16O6 — CID 174188784

IUPAC3-(1-oxo-1-propoxypropan-2-ylidene)pentanedioic acid
SMILESCCCOC(=O)C(C)=C(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H16O6/c1-3-4-17-11(16)7(2)8(5-9(12)13)6-10(14)15/h3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeySFJLOFDXTZRGQO-UHFFFAOYSA-N
MW244.24 g/mol
LogP1.21
Rot. Bonds7

About 3-(1-oxo-1-propoxypropan-2-ylidene)pentanedioic acid

3-(1-oxo-1-propoxypropan-2-ylidene)pentanedioic acid (PubChem CID 174188784) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is 3-(1-oxo-1-propoxypropan-2-ylidene)pentanedioic acid.

Molecular Properties

Compound Name3-(1-oxo-1-propoxypropan-2-ylidene)pentanedioic acid
PubChem CID174188784
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Name3-(1-oxo-1-propoxypropan-2-ylidene)pentanedioic acid
SMILESCCCOC(=O)C(C)=C(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H16O6/c1-3-4-17-11(16)7(2)8(5-9(12)13)6-10(14)15/h3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeySFJLOFDXTZRGQO-UHFFFAOYSA-N
XLogP1.21
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1-oxo-1-propoxypropan-2-ylidene)pentanedioic acid 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

hydride;3-oxo-3-propoxypropanoic acid;rubidium(1+)
CID 173091928
dibutyl (Z)-2,3-dimethylbut-2-enedioate
CID 87788407
sodium propyl 2,4-dioxopentanoate
CID 91996636
octyl 2-methyl-3-propylhex-2-enoate
CID 175495507
1-O-ethyl 2-O-propyl oxalate
CID 6420312
dipentyl (Z)-2,3-dimethylbut-2-enedioate
CID 175563283
azane;propyl 2-methylprop-2-enoate
CID 172812841
dipropyl (Z)-2-methyl-3-(2-methylpropyl)but-2-enedioate
CID 88549607
2,5-dimethyl-6-oxo-6-propoxyhexa-2,4-dienoic acid
CID 174410036
2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-propyl oxalate
CID 153485149
dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
propyl 2-hydroxyiminopropanoate
CID 139796274

Frequently Asked Questions

What is the IUPAC name of 3-(1-oxo-1-propoxypropan-2-ylidene)pentanedioic acid?
The IUPAC name of 3-(1-oxo-1-propoxypropan-2-ylidene)pentanedioic acid (CID 174188784) is 3-(1-oxo-1-propoxypropan-2-ylidene)pentanedioic acid.
What is the SMILES notation for 3-(1-oxo-1-propoxypropan-2-ylidene)pentanedioic acid?
The canonical SMILES for 3-(1-oxo-1-propoxypropan-2-ylidene)pentanedioic acid is CCCOC(=O)C(C)=C(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-(1-oxo-1-propoxypropan-2-ylidene)pentanedioic acid?
The InChIKey is SFJLOFDXTZRGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-3-4-17-11(16)7(2)8(5-9(12)13)6-10(14)15/h3-6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 3-(1-oxo-1-propoxypropan-2-ylidene)pentanedioic acid?
3-(1-oxo-1-propoxypropan-2-ylidene)pentanedioic acid has a molecular weight of 244.24 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxo-1-propoxypropan-2-ylidene)pentanedioic acid is sourced from PubChem (CID 174188784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).