methyl (3-phenylcyclobut-2-en-1-yl) carbonate

C12H12O3 — CID 16656104

IUPACmethyl (3-phenylcyclobut-2-en-1-yl) carbonate
SMILESCOC(=O)OC1C=C(c2ccccc2)C1
InChIInChI=1S/C12H12O3/c1-14-12(13)15-11-7-10(8-11)9-5-3-2-4-6-9/h2-7,11H,8H2,1H3
InChIKeyBPNPUQQPRXYBTR-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.63
Rot. Bonds2

About methyl (3-phenylcyclobut-2-en-1-yl) carbonate

methyl (3-phenylcyclobut-2-en-1-yl) carbonate (PubChem CID 16656104) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl (3-phenylcyclobut-2-en-1-yl) carbonate.

Molecular Properties

Compound Namemethyl (3-phenylcyclobut-2-en-1-yl) carbonate
PubChem CID16656104
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl (3-phenylcyclobut-2-en-1-yl) carbonate
SMILESCOC(=O)OC1C=C(c2ccccc2)C1
InChIInChI=1S/C12H12O3/c1-14-12(13)15-11-7-10(8-11)9-5-3-2-4-6-9/h2-7,11H,8H2,1H3
InChIKeyBPNPUQQPRXYBTR-UHFFFAOYSA-N
XLogP2.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 2,4-diphenylcyclopent-3-ene-1,1-dicarboxylate
CID 71745981
methyl 1-[(1R,5R)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclopropane-1-carboxylate
CID 100733384
4-phenylcyclopent-3-ene-1,2-diol
CID 85106712
[(2E)-6,7-dihydroxy-4-methoxycarbonyloxycyclooct-2-en-1-yl] methyl carbonate
CID 90184256
[(1S,2S)-2-(2-methoxyphenyl)-4-phenylcyclopent-3-en-1-yl]-phenylmethanone
CID 102200943
dimethyl 5-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 175230851
(2,6-diphenylphenyl) methyl carbonate
CID 121292231
(3-methoxycyclohexen-1-yl)benzene
CID 24976812
methyl [(2R,3R)-3-phenylpyrrolidin-2-yl] carbonate
CID 173061877
benzyl (3S)-3-methoxycarbonyloxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102276976
1-(4-phenylcyclohexa-1,3-dien-1-yl)ethanone
CID 163869651
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971

Frequently Asked Questions

What is the IUPAC name of methyl (3-phenylcyclobut-2-en-1-yl) carbonate?
The IUPAC name of methyl (3-phenylcyclobut-2-en-1-yl) carbonate (CID 16656104) is methyl (3-phenylcyclobut-2-en-1-yl) carbonate.
What is the SMILES notation for methyl (3-phenylcyclobut-2-en-1-yl) carbonate?
The canonical SMILES for methyl (3-phenylcyclobut-2-en-1-yl) carbonate is COC(=O)OC1C=C(c2ccccc2)C1.
What is the InChIKey of methyl (3-phenylcyclobut-2-en-1-yl) carbonate?
The InChIKey is BPNPUQQPRXYBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-14-12(13)15-11-7-10(8-11)9-5-3-2-4-6-9/h2-7,11H,8H2,1H3.
What are the key properties of methyl (3-phenylcyclobut-2-en-1-yl) carbonate?
methyl (3-phenylcyclobut-2-en-1-yl) carbonate has a molecular weight of 204.22 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3-phenylcyclobut-2-en-1-yl) carbonate is sourced from PubChem (CID 16656104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).