4-butanoyl-2-methylpent-2-enedioic acid

C10H14O5 — CID 91564406

IUPAC4-butanoyl-2-methylpent-2-enedioic acid
SMILESCCCC(=O)C(C=C(C)C(=O)O)C(=O)O
InChIInChI=1S/C10H14O5/c1-3-4-8(11)7(10(14)15)5-6(2)9(12)13/h5,7H,3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyQGCLDNLSUBTUJB-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.09
Rot. Bonds6

About 4-butanoyl-2-methylpent-2-enedioic acid

4-butanoyl-2-methylpent-2-enedioic acid (PubChem CID 91564406) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 4-butanoyl-2-methylpent-2-enedioic acid.

Molecular Properties

Compound Name4-butanoyl-2-methylpent-2-enedioic acid
PubChem CID91564406
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name4-butanoyl-2-methylpent-2-enedioic acid
SMILESCCCC(=O)C(C=C(C)C(=O)O)C(=O)O
InChIInChI=1S/C10H14O5/c1-3-4-8(11)7(10(14)15)5-6(2)9(12)13/h5,7H,3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyQGCLDNLSUBTUJB-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
H-Bond Donors ≤ 52
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

2-acetyl-3-oxohexanal
CID 56620849
(2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid
CID 87997943
(2S)-2-ethyl-3-oxohexanoic acid
CID 92975200
(3R)-3-bromoheptan-4-one
CID 86325268
4-hydroxy-2-methylhex-2-enedioic acid
CID 154259109
4-(diethylamino)-2-methylhept-2-enoic acid
CID 173094922
(Z)-4-ethyl-2-methyloct-2-enoic acid
CID 5354816
chromium;2-ethyl-3-oxohexanoic acid
CID 172761906
(E)-4,6-dihydroxy-2-methylhex-2-enoic acid
CID 57430856
formaldehyde;2-methyl-4-oxohept-2-enoic acid
CID 88664634
(E)-4,4-diamino-2-methylbut-2-enoic acid
CID 122514989
2-methyl-4-propyldec-2-enoic acid
CID 173472927

Frequently Asked Questions

What is the IUPAC name of 4-butanoyl-2-methylpent-2-enedioic acid?
The IUPAC name of 4-butanoyl-2-methylpent-2-enedioic acid (CID 91564406) is 4-butanoyl-2-methylpent-2-enedioic acid.
What is the SMILES notation for 4-butanoyl-2-methylpent-2-enedioic acid?
The canonical SMILES for 4-butanoyl-2-methylpent-2-enedioic acid is CCCC(=O)C(C=C(C)C(=O)O)C(=O)O.
What is the InChIKey of 4-butanoyl-2-methylpent-2-enedioic acid?
The InChIKey is QGCLDNLSUBTUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-3-4-8(11)7(10(14)15)5-6(2)9(12)13/h5,7H,3-4H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 4-butanoyl-2-methylpent-2-enedioic acid?
4-butanoyl-2-methylpent-2-enedioic acid has a molecular weight of 214.22 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butanoyl-2-methylpent-2-enedioic acid is sourced from PubChem (CID 91564406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).