2-prop-1-enylbut-2-enedioic acid

C7H8O4 — CID 57025345

IUPAC2-prop-1-enylbut-2-enedioic acid
SMILESCC=CC(=CC(=O)O)C(=O)O
InChIInChI=1S/C7H8O4/c1-2-3-5(7(10)11)4-6(8)9/h2-4H,1H3,(H,8,9)(H,10,11)
InChIKeyVMCWAWLQADIFII-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.66
Rot. Bonds3

About 2-prop-1-enylbut-2-enedioic acid

2-prop-1-enylbut-2-enedioic acid (PubChem CID 57025345) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 2-prop-1-enylbut-2-enedioic acid.

Molecular Properties

Compound Name2-prop-1-enylbut-2-enedioic acid
PubChem CID57025345
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name2-prop-1-enylbut-2-enedioic acid
SMILESCC=CC(=CC(=O)O)C(=O)O
InChIInChI=1S/C7H8O4/c1-2-3-5(7(10)11)4-6(8)9/h2-4H,1H3,(H,8,9)(H,10,11)
InChIKeyVMCWAWLQADIFII-UHFFFAOYSA-N
XLogP0.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-ethylidenepent-3-enoic acid
CID 162183190
(E)-2-[(E)-prop-1-enyl]pent-2-enoic acid
CID 14178880
(E)-but-2-enoic acid
CID 637090
(2E,4E)-2-[(Z)-prop-1-enyl]-4-sulfinooxyhexa-2,4-dienoic acid
CID 169241881
2-hex-1-enylbut-2-enedioic acid
CID 57259789
(Z)-but-2-ene;(Z)-but-2-enoic acid
CID 158994925
(Z)-but-2-enoic acid;yttrium
CID 58782397
2-ethenylbut-2-enedioic acid
CID 54086749
barium(2+);but-2-enoic acid;hydride
CID 173455030
but-2-enoic acid;phosphane;hydrate
CID 161337391
(Z)-2-[(E)-nonadec-1-enyl]but-2-enedioic acid
CID 139786874
(Z)-2-[(E)-2-phenylethenyl]but-2-enedioic acid
CID 57461899

Frequently Asked Questions

What is the IUPAC name of 2-prop-1-enylbut-2-enedioic acid?
The IUPAC name of 2-prop-1-enylbut-2-enedioic acid (CID 57025345) is 2-prop-1-enylbut-2-enedioic acid.
What is the SMILES notation for 2-prop-1-enylbut-2-enedioic acid?
The canonical SMILES for 2-prop-1-enylbut-2-enedioic acid is CC=CC(=CC(=O)O)C(=O)O.
What is the InChIKey of 2-prop-1-enylbut-2-enedioic acid?
The InChIKey is VMCWAWLQADIFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-2-3-5(7(10)11)4-6(8)9/h2-4H,1H3,(H,8,9)(H,10,11).
What are the key properties of 2-prop-1-enylbut-2-enedioic acid?
2-prop-1-enylbut-2-enedioic acid has a molecular weight of 156.14 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-enylbut-2-enedioic acid is sourced from PubChem (CID 57025345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).