(Z)-2-propan-2-ylbut-2-enedioic acid

C7H10O4 — CID 5280533

IUPAC(Z)-2-propan-2-ylbut-2-enedioic acid
SMILESCC(C)/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-
InChIKeyNJMGRJLQRLFQQX-HYXAFXHYSA-N
MW158.15 g/mol
LogP0.74
Rot. Bonds3

About (Z)-2-propan-2-ylbut-2-enedioic acid

(Z)-2-propan-2-ylbut-2-enedioic acid (PubChem CID 5280533) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is (Z)-2-propan-2-ylbut-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-propan-2-ylbut-2-enedioic acid
PubChem CID5280533
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name(Z)-2-propan-2-ylbut-2-enedioic acid
SMILESCC(C)/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-
InChIKeyNJMGRJLQRLFQQX-HYXAFXHYSA-N
XLogP0.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.74
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
(E)-hex-2-enedioic acid
CID 10877230
(2E)-2-Methyl-2-pentenedioic acid
CID 6368126
2-Hexenoic acid, 2-methyl-
CID 5282650
(E)-2,6-Dimethyl-2,5-heptadienoic acid
CID 15885837
2,4-Dimethyl-2-pentenoic acid
CID 53422899
2-Isopropylmaleate
CID 21954611
2,4-Dimethyl-2-pentenoic acid, (2E)-
CID 5362565
Z-3-Methylpent-2-en-1,5-dioic acid
CID 911525

Frequently Asked Questions

What is the IUPAC name of (Z)-2-propan-2-ylbut-2-enedioic acid?
The IUPAC name of (Z)-2-propan-2-ylbut-2-enedioic acid (CID 5280533) is (Z)-2-propan-2-ylbut-2-enedioic acid.
What is the SMILES notation for (Z)-2-propan-2-ylbut-2-enedioic acid?
The canonical SMILES for (Z)-2-propan-2-ylbut-2-enedioic acid is CC(C)/C(=C/C(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-propan-2-ylbut-2-enedioic acid?
The InChIKey is NJMGRJLQRLFQQX-HYXAFXHYSA-N. The full InChI is InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-.
What are the key properties of (Z)-2-propan-2-ylbut-2-enedioic acid?
(Z)-2-propan-2-ylbut-2-enedioic acid has a molecular weight of 158.15 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-propan-2-ylbut-2-enedioic acid is sourced from PubChem (CID 5280533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).