2-(4-oxohexan-2-ylidene)butanedioic acid

C10H14O5 — CID 90971699

IUPAC2-(4-oxohexan-2-ylidene)butanedioic acid
SMILESCCC(=O)CC(C)=C(CC(=O)O)C(=O)O
InChIInChI=1S/C10H14O5/c1-3-7(11)4-6(2)8(10(14)15)5-9(12)13/h3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyMVEVBEQEXHCGTP-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.23
Rot. Bonds6

About 2-(4-oxohexan-2-ylidene)butanedioic acid

2-(4-oxohexan-2-ylidene)butanedioic acid (PubChem CID 90971699) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-(4-oxohexan-2-ylidene)butanedioic acid.

Molecular Properties

Compound Name2-(4-oxohexan-2-ylidene)butanedioic acid
PubChem CID90971699
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name2-(4-oxohexan-2-ylidene)butanedioic acid
SMILESCCC(=O)CC(C)=C(CC(=O)O)C(=O)O
InChIInChI=1S/C10H14O5/c1-3-7(11)4-6(2)8(10(14)15)5-9(12)13/h3-5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyMVEVBEQEXHCGTP-UHFFFAOYSA-N
XLogP1.23
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 71399755
(Z)-3,4-dimethylhex-3-enoic acid
CID 55301212
hydrogen peroxide;pentan-3-one
CID 18361632
hexane-2,4-dione;platinum
CID 161447923
2-nonan-5-ylidenebutanedioic acid
CID 54018496
2-(difluoromethylidene)butanedioic acid
CID 87966309
4-bromo-2-ethyl-3-methylbut-2-enoic acid
CID 71436552
oxovanadium;propanoic acid
CID 174579609
2,3-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene
CID 173437307
2-(1-tert-butylperoxypropylidene)butanedioic acid
CID 154166047
alumane;bis(butan-1-ol);3-oxopentanoic acid;tris(propan-1-ol);zirconium
CID 173180391
acetic acid;cobalt;propanoic acid
CID 173406712

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxohexan-2-ylidene)butanedioic acid?
The IUPAC name of 2-(4-oxohexan-2-ylidene)butanedioic acid (CID 90971699) is 2-(4-oxohexan-2-ylidene)butanedioic acid.
What is the SMILES notation for 2-(4-oxohexan-2-ylidene)butanedioic acid?
The canonical SMILES for 2-(4-oxohexan-2-ylidene)butanedioic acid is CCC(=O)CC(C)=C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(4-oxohexan-2-ylidene)butanedioic acid?
The InChIKey is MVEVBEQEXHCGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-3-7(11)4-6(2)8(10(14)15)5-9(12)13/h3-5H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-(4-oxohexan-2-ylidene)butanedioic acid?
2-(4-oxohexan-2-ylidene)butanedioic acid has a molecular weight of 214.22 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxohexan-2-ylidene)butanedioic acid is sourced from PubChem (CID 90971699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).