2-(4-methyl-3-oxopent-4-en-2-yl)oxybutanedioic acid

C10H14O6 — CID 141125355

IUPAC2-(4-methyl-3-oxopent-4-en-2-yl)oxybutanedioic acid
SMILESC=C(C)C(=O)C(C)OC(CC(=O)O)C(=O)O
InChIInChI=1S/C10H14O6/c1-5(2)9(13)6(3)16-7(10(14)15)4-8(11)12/h6-7H,1,4H2,2-3H3,(H,11,12)(H,14,15)
InChIKeyFPEMJGSPRKNZLF-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.46
Rot. Bonds7

About 2-(4-methyl-3-oxopent-4-en-2-yl)oxybutanedioic acid

2-(4-methyl-3-oxopent-4-en-2-yl)oxybutanedioic acid (PubChem CID 141125355) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-(4-methyl-3-oxopent-4-en-2-yl)oxybutanedioic acid.

Molecular Properties

Compound Name2-(4-methyl-3-oxopent-4-en-2-yl)oxybutanedioic acid
PubChem CID141125355
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name2-(4-methyl-3-oxopent-4-en-2-yl)oxybutanedioic acid
SMILESC=C(C)C(=O)C(C)OC(CC(=O)O)C(=O)O
InChIInChI=1S/C10H14O6/c1-5(2)9(13)6(3)16-7(10(14)15)4-8(11)12/h6-7H,1,4H2,2-3H3,(H,11,12)(H,14,15)
InChIKeyFPEMJGSPRKNZLF-UHFFFAOYSA-N
XLogP0.46
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-carboxyethoxy)butanedioic acid
CID 18176039
2-(3-prop-2-enoyloxybutan-2-yloxy)butanedioic acid
CID 174880075
4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid
CID 18388488
2-acetyloxybutanedioic acid;ethane
CID 90962940
(2R)-2-ethoxybutanedioic acid
CID 101245963
3-methyl-4,5-dioxohexanoic acid
CID 141073391
(2S)-2-[(3S)-3-[(3S)-3-[(3S)-3-acetyloxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxybutanedioic acid
CID 10792169
2-(2-methylprop-2-enoyloxy)-4-oxopentanoic acid
CID 174633103
2-ethenoxybutanedioic acid
CID 139665249
propane-1,2-diol;2-propoxybutanedioic acid
CID 87565394
(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
(2,4-dimethyl-3-oxopent-4-enoyl) 2,4-dimethyl-3-oxopent-4-enoate
CID 169221844

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-oxopent-4-en-2-yl)oxybutanedioic acid?
The IUPAC name of 2-(4-methyl-3-oxopent-4-en-2-yl)oxybutanedioic acid (CID 141125355) is 2-(4-methyl-3-oxopent-4-en-2-yl)oxybutanedioic acid.
What is the SMILES notation for 2-(4-methyl-3-oxopent-4-en-2-yl)oxybutanedioic acid?
The canonical SMILES for 2-(4-methyl-3-oxopent-4-en-2-yl)oxybutanedioic acid is C=C(C)C(=O)C(C)OC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(4-methyl-3-oxopent-4-en-2-yl)oxybutanedioic acid?
The InChIKey is FPEMJGSPRKNZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6/c1-5(2)9(13)6(3)16-7(10(14)15)4-8(11)12/h6-7H,1,4H2,2-3H3,(H,11,12)(H,14,15).
What are the key properties of 2-(4-methyl-3-oxopent-4-en-2-yl)oxybutanedioic acid?
2-(4-methyl-3-oxopent-4-en-2-yl)oxybutanedioic acid has a molecular weight of 230.22 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-oxopent-4-en-2-yl)oxybutanedioic acid is sourced from PubChem (CID 141125355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).