(E)-2-propylbut-2-enedioic acid

C7H10O4 — CID 5355090

IUPAC(E)-2-propylbut-2-enedioic acid
SMILESCCC/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C7H10O4/c1-2-3-5(7(10)11)4-6(8)9/h4H,2-3H2,1H3,(H,8,9)(H,10,11)/b5-4+
InChIKeyCCKSYUMJLIMSQK-SNAWJCMRSA-N
MW158.15 g/mol
LogP0.88
Rot. Bonds4

About (E)-2-propylbut-2-enedioic acid

(E)-2-propylbut-2-enedioic acid (PubChem CID 5355090) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (E)-2-propylbut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-propylbut-2-enedioic acid
PubChem CID5355090
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(E)-2-propylbut-2-enedioic acid
SMILESCCC/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C7H10O4/c1-2-3-5(7(10)11)4-6(8)9/h4H,2-3H2,1H3,(H,8,9)(H,10,11)/b5-4+
InChIKeyCCKSYUMJLIMSQK-SNAWJCMRSA-N
XLogP0.88
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 ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Methylglutaconic acid
CID 1551553
2-Methyl-2-pentenoic acid
CID 5365909
2-Methyl-2-pentenoic acid, (2Z)-
CID 6436344
2-Methylpent-2-en-1-oic acid
CID 18458
2-propyl-2-pentenoic acid, (E)-
CID 6437068
2-Isopropylmaleic acid
CID 5280533
(E)-hex-2-enedioic acid
CID 10877230
(2E)-2-propylpenta-2,4-dienoic acid
CID 6441809
1-Cyclopentene-1-carboxylic acid
CID 95964
(2E)-2-Methyl-2-pentenedioic acid
CID 6368126
2-Hexenoic acid, 2-methyl-
CID 5282650
But-1-ene-1,2,4-tricarboxylic acid
CID 5280640

Frequently Asked Questions

What is the IUPAC name of (E)-2-propylbut-2-enedioic acid?
The IUPAC name of (E)-2-propylbut-2-enedioic acid (CID 5355090) is (E)-2-propylbut-2-enedioic acid.
What is the SMILES notation for (E)-2-propylbut-2-enedioic acid?
The canonical SMILES for (E)-2-propylbut-2-enedioic acid is CCC/C(=C\C(=O)O)C(=O)O.
What is the InChIKey of (E)-2-propylbut-2-enedioic acid?
The InChIKey is CCKSYUMJLIMSQK-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H10O4/c1-2-3-5(7(10)11)4-6(8)9/h4H,2-3H2,1H3,(H,8,9)(H,10,11)/b5-4+.
What are the key properties of (E)-2-propylbut-2-enedioic acid?
(E)-2-propylbut-2-enedioic acid has a molecular weight of 158.15 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-propylbut-2-enedioic acid is sourced from PubChem (CID 5355090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).