(1S,4R)-4-butoxycarbonylcyclobut-2-ene-1-carboxylate

C10H13O4- — CID 71412253

IUPAC(1S,4R)-4-butoxycarbonylcyclobut-2-ene-1-carboxylate
SMILESCCCCOC(=O)[C@@H]1C=C[C@@H]1C(=O)[O-]
InChIInChI=1S/C10H14O4/c1-2-3-6-14-10(13)8-5-4-7(8)9(11)12/h4-5,7-8H,2-3,6H2,1H3,(H,11,12)/p-1/t7-,8+/m0/s1
InChIKeyLFOWZSCNCUPBRS-JGVFFNPUSA-M
MW197.21 g/mol
LogP-0.12
Rot. Bonds5

About (1S,4R)-4-butoxycarbonylcyclobut-2-ene-1-carboxylate

(1S,4R)-4-butoxycarbonylcyclobut-2-ene-1-carboxylate (PubChem CID 71412253) has the molecular formula C10H13O4- and a molecular weight of 197.21 g/mol. Its IUPAC name is (1S,4R)-4-butoxycarbonylcyclobut-2-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,4R)-4-butoxycarbonylcyclobut-2-ene-1-carboxylate
PubChem CID71412253
Molecular FormulaC10H13O4-
Molecular Weight197.21 g/mol
Exact Mass197.08
IUPAC Name(1S,4R)-4-butoxycarbonylcyclobut-2-ene-1-carboxylate
SMILESCCCCOC(=O)[C@@H]1C=C[C@@H]1C(=O)[O-]
InChIInChI=1S/C10H14O4/c1-2-3-6-14-10(13)8-5-4-7(8)9(11)12/h4-5,7-8H,2-3,6H2,1H3,(H,11,12)/p-1/t7-,8+/m0/s1
InChIKeyLFOWZSCNCUPBRS-JGVFFNPUSA-M
XLogP-0.12
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutyl 2,5-dioxohexanedioate
CID 90415648
diheptyl cyclopent-3-ene-1,2-dicarboxylate
CID 66930175
butyl 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 12914725
butyl 1,3-dithiane-2-carboxylate
CID 88883458
didodecyl cyclohex-3-ene-1,2-dicarboxylate
CID 101298203
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
potassium 2-nonoxy-2-oxoacetate
CID 102118471
butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
6-butoxycarbonylcyclohex-2-ene-1-carboperoxoic acid
CID 160859102
butyl hydrogen carbonate
CID 157271096
2-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 150563699
dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 3106700

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-butoxycarbonylcyclobut-2-ene-1-carboxylate?
The IUPAC name of (1S,4R)-4-butoxycarbonylcyclobut-2-ene-1-carboxylate (CID 71412253) is (1S,4R)-4-butoxycarbonylcyclobut-2-ene-1-carboxylate.
What is the SMILES notation for (1S,4R)-4-butoxycarbonylcyclobut-2-ene-1-carboxylate?
The canonical SMILES for (1S,4R)-4-butoxycarbonylcyclobut-2-ene-1-carboxylate is CCCCOC(=O)[C@@H]1C=C[C@@H]1C(=O)[O-].
What is the InChIKey of (1S,4R)-4-butoxycarbonylcyclobut-2-ene-1-carboxylate?
The InChIKey is LFOWZSCNCUPBRS-JGVFFNPUSA-M. The full InChI is InChI=1S/C10H14O4/c1-2-3-6-14-10(13)8-5-4-7(8)9(11)12/h4-5,7-8H,2-3,6H2,1H3,(H,11,12)/p-1/t7-,8+/m0/s1.
What are the key properties of (1S,4R)-4-butoxycarbonylcyclobut-2-ene-1-carboxylate?
(1S,4R)-4-butoxycarbonylcyclobut-2-ene-1-carboxylate has a molecular weight of 197.21 g/mol, XLogP of -0.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-butoxycarbonylcyclobut-2-ene-1-carboxylate is sourced from PubChem (CID 71412253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).