(1R,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid

C7H8O4 — CID 45084877

IUPAC(1R,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid
SMILESCOC(=O)[C@@H]1C=C[C@H]1C(=O)O
InChIInChI=1S/C7H8O4/c1-11-7(10)5-3-2-4(5)6(8)9/h2-5H,1H3,(H,8,9)/t4-,5-/m1/s1
InChIKeyMTWLXSDEHFKHPV-RFZPGFLSSA-N
MW156.14 g/mol
LogP0.05
Rot. Bonds2

About (1R,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid

(1R,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid (PubChem CID 45084877) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is (1R,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid
PubChem CID45084877
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name(1R,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid
SMILESCOC(=O)[C@@H]1C=C[C@H]1C(=O)O
InChIInChI=1S/C7H8O4/c1-11-7(10)5-3-2-4(5)6(8)9/h2-5H,1H3,(H,8,9)/t4-,5-/m1/s1
InChIKeyMTWLXSDEHFKHPV-RFZPGFLSSA-N
XLogP0.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Cyclobutene-1,2-dicarboxylic acid, dimethyl ester
CID 573877
(1S,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid
CID 10855713
Dimethyl cis-cyclobut-3-ene-1,2-dicarboxylate
CID 10855912
Hexenylsuccinic acid
CID 20436258
Isobutenylsuccinic acid
CID 22137001
Cyclobut-3-ene-1,2-dicarboxylic acid
CID 22316112
Butenylsuccinic acid
CID 53797676
2-Pent-1-enylbutanedioic acid
CID 85451754
3-Methoxycarbonyl-2,2,3-tris(prop-1-enyl)hex-4-enoic acid
CID 54359825
dimethyl (1R,2R,3Z,7Z)-cycloocta-3,7-diene-1,2-dicarboxylate
CID 13049317
(1S,4R)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylic acid
CID 55301043
Dipropyl cyclobut-3-ene-1,2-dicarboxylate
CID 85321095

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid?
The IUPAC name of (1R,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid (CID 45084877) is (1R,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid is COC(=O)[C@@H]1C=C[C@H]1C(=O)O.
What is the InChIKey of (1R,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid?
The InChIKey is MTWLXSDEHFKHPV-RFZPGFLSSA-N. The full InChI is InChI=1S/C7H8O4/c1-11-7(10)5-3-2-4(5)6(8)9/h2-5H,1H3,(H,8,9)/t4-,5-/m1/s1.
What are the key properties of (1R,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid?
(1R,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid has a molecular weight of 156.14 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid is sourced from PubChem (CID 45084877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).