dimethyl (1R,2S)-cyclobut-3-ene-1,2-dicarboxylate

C8H10O4 — CID 10855912

IUPACdimethyl (1R,2S)-cyclobut-3-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C=C[C@H]1C(=O)OC
InChIInChI=1S/C8H10O4/c1-11-7(9)5-3-4-6(5)8(10)12-2/h3-6H,1-2H3/t5-,6+
InChIKeyJVUZUQBWCVDGGJ-OLQVQODUSA-N
MW170.16 g/mol
LogP0.13
Rot. Bonds2

About dimethyl (1R,2S)-cyclobut-3-ene-1,2-dicarboxylate

dimethyl (1R,2S)-cyclobut-3-ene-1,2-dicarboxylate (PubChem CID 10855912) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is dimethyl (1R,2S)-cyclobut-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S)-cyclobut-3-ene-1,2-dicarboxylate
PubChem CID10855912
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namedimethyl (1R,2S)-cyclobut-3-ene-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1C=C[C@H]1C(=O)OC
InChIInChI=1S/C8H10O4/c1-11-7(9)5-3-4-6(5)8(10)12-2/h3-6H,1-2H3/t5-,6+
InChIKeyJVUZUQBWCVDGGJ-OLQVQODUSA-N
XLogP0.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Butanedioic acid, 2-(tetrapropenyl)-, 1-methyl ester, strontium salt (2:1)
CID 44150316
3-(Methoxycarbonyl)-2,2,3-tri(prop-1-en-1-yl)hex-4-enoate
CID 71371464
3-Cyclobutene-1,2-dicarboxylic acid, dimethyl ester
CID 573877
(1S,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid
CID 10855713
Diethyl cyclohexa-3,5-diene-1,2-dicarboxylate
CID 235169
Butenylsuccinic acid
CID 53797676
2-Pent-1-enylbutanedioic acid
CID 85451754
Succinic acid, isobutyl trans-hex-3-enyl ester
CID 91697905
Succinic acid, cis-hex-3-enyl isobutyl ester
CID 91697929
Dimethyl 2-ethenylbutanedioate
CID 14176387
(cis-Cyclobut-3-ene-1,2-diyl)bis(methylene)diacetate
CID 11041723
methyl (E)-2-prop-2-enylhex-3-enoate
CID 12681346

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S)-cyclobut-3-ene-1,2-dicarboxylate?
The IUPAC name of dimethyl (1R,2S)-cyclobut-3-ene-1,2-dicarboxylate (CID 10855912) is dimethyl (1R,2S)-cyclobut-3-ene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S)-cyclobut-3-ene-1,2-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S)-cyclobut-3-ene-1,2-dicarboxylate is COC(=O)[C@H]1C=C[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (1R,2S)-cyclobut-3-ene-1,2-dicarboxylate?
The InChIKey is JVUZUQBWCVDGGJ-OLQVQODUSA-N. The full InChI is InChI=1S/C8H10O4/c1-11-7(9)5-3-4-6(5)8(10)12-2/h3-6H,1-2H3/t5-,6+.
What are the key properties of dimethyl (1R,2S)-cyclobut-3-ene-1,2-dicarboxylate?
dimethyl (1R,2S)-cyclobut-3-ene-1,2-dicarboxylate has a molecular weight of 170.16 g/mol, XLogP of 0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S)-cyclobut-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 10855912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).