methyl 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]prop-2-enyl carbonate

C12H16O4 — CID 134966391

IUPACmethyl 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]prop-2-enyl carbonate
SMILESC=C(COC(=O)OC)[C@@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C12H16O4/c1-8-4-5-10(6-11(8)13)9(2)7-16-12(14)15-3/h4,10H,2,5-7H2,1,3H3/t10-/m1/s1
InChIKeyZSZKCNCRBFATMI-SNVBAGLBSA-N
MW224.26 g/mol
LogP2.25
Rot. Bonds3

About methyl 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]prop-2-enyl carbonate

methyl 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]prop-2-enyl carbonate (PubChem CID 134966391) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]prop-2-enyl carbonate.

Molecular Properties

Compound Namemethyl 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]prop-2-enyl carbonate
PubChem CID134966391
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]prop-2-enyl carbonate
SMILESC=C(COC(=O)OC)[C@@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C12H16O4/c1-8-4-5-10(6-11(8)13)9(2)7-16-12(14)15-3/h4,10H,2,5-7H2,1,3H3/t10-/m1/s1
InChIKeyZSZKCNCRBFATMI-SNVBAGLBSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]prop-2-enyl carbonate?
The IUPAC name of methyl 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]prop-2-enyl carbonate (CID 134966391) is methyl 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]prop-2-enyl carbonate.
What is the SMILES notation for methyl 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]prop-2-enyl carbonate?
The canonical SMILES for methyl 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]prop-2-enyl carbonate is C=C(COC(=O)OC)[C@@H]1CC=C(C)C(=O)C1.
What is the InChIKey of methyl 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]prop-2-enyl carbonate?
The InChIKey is ZSZKCNCRBFATMI-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16O4/c1-8-4-5-10(6-11(8)13)9(2)7-16-12(14)15-3/h4,10H,2,5-7H2,1,3H3/t10-/m1/s1.
What are the key properties of methyl 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]prop-2-enyl carbonate?
methyl 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]prop-2-enyl carbonate has a molecular weight of 224.26 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]prop-2-enyl carbonate is sourced from PubChem (CID 134966391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).