2-methyl-3-oxo-5-prop-2-enoyloxypentanoic acid

C9H12O5 — CID 141428250

IUPAC2-methyl-3-oxo-5-prop-2-enoyloxypentanoic acid
SMILESC=CC(=O)OCCC(=O)C(C)C(=O)O
InChIInChI=1S/C9H12O5/c1-3-8(11)14-5-4-7(10)6(2)9(12)13/h3,6H,1,4-5H2,2H3,(H,12,13)
InChIKeyZUSYDPJMLAHNDT-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.40
Rot. Bonds6

About 2-methyl-3-oxo-5-prop-2-enoyloxypentanoic acid

2-methyl-3-oxo-5-prop-2-enoyloxypentanoic acid (PubChem CID 141428250) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 2-methyl-3-oxo-5-prop-2-enoyloxypentanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-5-prop-2-enoyloxypentanoic acid
PubChem CID141428250
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name2-methyl-3-oxo-5-prop-2-enoyloxypentanoic acid
SMILESC=CC(=O)OCCC(=O)C(C)C(=O)O
InChIInChI=1S/C9H12O5/c1-3-8(11)14-5-4-7(10)6(2)9(12)13/h3,6H,1,4-5H2,2H3,(H,12,13)
InChIKeyZUSYDPJMLAHNDT-UHFFFAOYSA-N
XLogP0.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxypropyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 87645006
2,3-bis(2-prop-2-enoyloxyethyl)but-2-enedioic acid
CID 54300292
2-(2-prop-2-enoyloxyethyl)but-2-enoic acid
CID 91538853
[4-methyl-3,5-dioxo-8,9,10-tris(sulfanyl)triacontyl] prop-2-enoate
CID 175414773
methyl 3-prop-2-enoyloxypropanoate
CID 14496497
3-[2-(3-prop-2-enoyloxypropanoyloxy)propanoyloxy]propanoic acid
CID 170162415
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
2-propan-2-ylsulfanylethyl prop-2-enoate
CID 58422252
2-prop-2-enoyloxyethyl 2-bromopropanoate
CID 10131189
ethyl 3-prop-2-enoyloxypropanoate
CID 14496496
butyl prop-2-enoate;3-prop-2-enoyloxypropanoic acid
CID 159949412
2-[1-[1-(2-prop-2-enoyloxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethyl prop-2-enoate
CID 23044366

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-5-prop-2-enoyloxypentanoic acid?
The IUPAC name of 2-methyl-3-oxo-5-prop-2-enoyloxypentanoic acid (CID 141428250) is 2-methyl-3-oxo-5-prop-2-enoyloxypentanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-5-prop-2-enoyloxypentanoic acid?
The canonical SMILES for 2-methyl-3-oxo-5-prop-2-enoyloxypentanoic acid is C=CC(=O)OCCC(=O)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-oxo-5-prop-2-enoyloxypentanoic acid?
The InChIKey is ZUSYDPJMLAHNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-3-8(11)14-5-4-7(10)6(2)9(12)13/h3,6H,1,4-5H2,2H3,(H,12,13).
What are the key properties of 2-methyl-3-oxo-5-prop-2-enoyloxypentanoic acid?
2-methyl-3-oxo-5-prop-2-enoyloxypentanoic acid has a molecular weight of 200.19 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-5-prop-2-enoyloxypentanoic acid is sourced from PubChem (CID 141428250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).