4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid

C10H14O5 — CID 18388488

IUPAC4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid
SMILESC=C(C)C(=O)C(C)OC(=O)CCC(=O)O
InChIInChI=1S/C10H14O5/c1-6(2)10(14)7(3)15-9(13)5-4-8(11)12/h7H,1,4-5H2,2-3H3,(H,11,12)
InChIKeyYFMPMGVVHBVWLM-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.93
Rot. Bonds6

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

4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid (PubChem CID 18388488) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid
PubChem CID18388488
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid
SMILESC=C(C)C(=O)C(C)OC(=O)CCC(=O)O
InChIInChI=1S/C10H14O5/c1-6(2)10(14)7(3)15-9(13)5-4-8(11)12/h7H,1,4-5H2,2-3H3,(H,11,12)
InChIKeyYFMPMGVVHBVWLM-UHFFFAOYSA-N
XLogP0.93
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1-chloroethoxy)-4-oxobutanoic acid
CID 89397010
4-(3-hydroxy-5-methyl-4-oxohex-5-enoxy)-4-oxobutanoic acid
CID 87223612
4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid
CID 87640198
butanedioic acid;bis(2-methylprop-2-enoic acid)
CID 87659592
butanedioic acid;1-hydroxypropan-2-yl 2-methylprop-2-enoate
CID 174487029
2-(4-methyl-3-oxopent-4-en-2-yl)oxybutanedioic acid
CID 141125355
4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
CID 118873147
butanedioic acid;bis(2-methylprop-2-enoic acid);propane-1,2,3-triol
CID 162197824
4-(1-butan-2-yloxyethoxy)-4-oxobutanoic acid
CID 21454696
(4-methyl-3-oxopent-4-en-2-yl) N-ethenylcarbamate
CID 87670919
4-(4-methyl-3-oxopent-4-enyl)peroxy-4-oxobutanoic acid
CID 87071553
4-oxo-4-[1-(1-propan-2-yloxypropan-2-yloxy)propan-2-yloxy]butanoic acid
CID 87468625

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid?
The IUPAC name of 4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid (CID 18388488) is 4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid?
The canonical SMILES for 4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid is C=C(C)C(=O)C(C)OC(=O)CCC(=O)O.
What is the InChIKey of 4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid?
The InChIKey is YFMPMGVVHBVWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-6(2)10(14)7(3)15-9(13)5-4-8(11)12/h7H,1,4-5H2,2-3H3,(H,11,12).
What are the key properties of 4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid?
4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid has a molecular weight of 214.22 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid is sourced from PubChem (CID 18388488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).