4-methylidene-3-oxo-2-propanoylhexanoic acid

C10H14O4 — CID 123870221

IUPAC4-methylidene-3-oxo-2-propanoylhexanoic acid
SMILESC=C(CC)C(=O)C(C(=O)O)C(=O)CC
InChIInChI=1S/C10H14O4/c1-4-6(3)9(12)8(10(13)14)7(11)5-2/h8H,3-5H2,1-2H3,(H,13,14)
InChIKeyVJISOYPLQIMPBG-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.20
Rot. Bonds6

About 4-methylidene-3-oxo-2-propanoylhexanoic acid

4-methylidene-3-oxo-2-propanoylhexanoic acid (PubChem CID 123870221) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 4-methylidene-3-oxo-2-propanoylhexanoic acid.

Molecular Properties

Compound Name4-methylidene-3-oxo-2-propanoylhexanoic acid
PubChem CID123870221
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name4-methylidene-3-oxo-2-propanoylhexanoic acid
SMILESC=C(CC)C(=O)C(C(=O)O)C(=O)CC
InChIInChI=1S/C10H14O4/c1-4-6(3)9(12)8(10(13)14)7(11)5-2/h8H,3-5H2,1-2H3,(H,13,14)
InChIKeyVJISOYPLQIMPBG-UHFFFAOYSA-N
XLogP1.20
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

carbonic acid;2-methylidenebutanoic acid;hydrofluoride
CID 87502083
lithium;hydride;2-methylidenebutanoic acid
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2-hydroxy-3-oxopentanoic acid
CID 71338185
(2H)chlorane;2-methylidenebutanoic acid
CID 159149807
5-methyl-3-oxo-2-prop-1-en-2-ylhex-5-enoic acid
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(2S)-3-oxo-2-propylpentanoic acid
CID 40565903
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CID 87611079
2-(2-ethylpent-2-enoyl)propanedioic acid
CID 73413581
2-(2-methylprop-2-enoyl)-3-oxobutanedioic acid
CID 21390048
carbonic acid;2-hydroxypentan-3-one
CID 174710122
4-benzoylheptane-3,5-dione
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2-hex-3-en-3-ylpropanedioic acid
CID 150181024

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-3-oxo-2-propanoylhexanoic acid?
The IUPAC name of 4-methylidene-3-oxo-2-propanoylhexanoic acid (CID 123870221) is 4-methylidene-3-oxo-2-propanoylhexanoic acid.
What is the SMILES notation for 4-methylidene-3-oxo-2-propanoylhexanoic acid?
The canonical SMILES for 4-methylidene-3-oxo-2-propanoylhexanoic acid is C=C(CC)C(=O)C(C(=O)O)C(=O)CC.
What is the InChIKey of 4-methylidene-3-oxo-2-propanoylhexanoic acid?
The InChIKey is VJISOYPLQIMPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-6(3)9(12)8(10(13)14)7(11)5-2/h8H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 4-methylidene-3-oxo-2-propanoylhexanoic acid?
4-methylidene-3-oxo-2-propanoylhexanoic acid has a molecular weight of 198.22 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-3-oxo-2-propanoylhexanoic acid is sourced from PubChem (CID 123870221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).