2-[(2R)-but-3-en-2-yl]propanedioic acid

C7H10O4 — CID 87149049

IUPAC2-[(2R)-but-3-en-2-yl]propanedioic acid
SMILESC=C[C@@H](C)C(C(=O)O)C(=O)O
InChIInChI=1S/C7H10O4/c1-3-4(2)5(6(8)9)7(10)11/h3-5H,1H2,2H3,(H,8,9)(H,10,11)/t4-/m1/s1
InChIKeyPXUPGDHUXPGTAC-SCSAIBSYSA-N
MW158.15 g/mol
LogP0.59
Rot. Bonds4

About 2-[(2R)-but-3-en-2-yl]propanedioic acid

2-[(2R)-but-3-en-2-yl]propanedioic acid (PubChem CID 87149049) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 2-[(2R)-but-3-en-2-yl]propanedioic acid.

Molecular Properties

Compound Name2-[(2R)-but-3-en-2-yl]propanedioic acid
PubChem CID87149049
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name2-[(2R)-but-3-en-2-yl]propanedioic acid
SMILESC=C[C@@H](C)C(C(=O)O)C(=O)O
InChIInChI=1S/C7H10O4/c1-3-4(2)5(6(8)9)7(10)11/h3-5H,1H2,2H3,(H,8,9)(H,10,11)/t4-/m1/s1
InChIKeyPXUPGDHUXPGTAC-SCSAIBSYSA-N
XLogP0.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-but-3-en-2-ylheptane-3,5-dione
CID 21490479
bis(2-methylpropyl) 2-but-3-en-2-ylpropanedioate
CID 171777591
3,4-dimethylhexa-1,5-diene
CID 521244
(2E)-4,5-dimethylhepta-2,6-dienoic acid
CID 139530210
diphenyl 2-but-3-en-2-ylpropanedioate
CID 171777600
2-[(2S)-hex-5-en-2-yl]propanedioic acid
CID 172869361
(2S,3R)-3-methyl-2-(3,3,3-trifluoro-2-oxopropyl)pent-4-enoic acid
CID 162033601
(3E)-2-methylhexa-3,5-dienoic acid
CID 22754992
3-amino-4,5-dimethylhepta-2,6-dienoic acid
CID 73150467
(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
CID 101105346
2-propan-2-yloxybut-3-enoic acid
CID 14067221
methyl (2S,3R)-2,3-dimethylpent-4-enoate
CID 13148875

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-but-3-en-2-yl]propanedioic acid?
The IUPAC name of 2-[(2R)-but-3-en-2-yl]propanedioic acid (CID 87149049) is 2-[(2R)-but-3-en-2-yl]propanedioic acid.
What is the SMILES notation for 2-[(2R)-but-3-en-2-yl]propanedioic acid?
The canonical SMILES for 2-[(2R)-but-3-en-2-yl]propanedioic acid is C=C[C@@H](C)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(2R)-but-3-en-2-yl]propanedioic acid?
The InChIKey is PXUPGDHUXPGTAC-SCSAIBSYSA-N. The full InChI is InChI=1S/C7H10O4/c1-3-4(2)5(6(8)9)7(10)11/h3-5H,1H2,2H3,(H,8,9)(H,10,11)/t4-/m1/s1.
What are the key properties of 2-[(2R)-but-3-en-2-yl]propanedioic acid?
2-[(2R)-but-3-en-2-yl]propanedioic acid has a molecular weight of 158.15 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-but-3-en-2-yl]propanedioic acid is sourced from PubChem (CID 87149049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).