methyl (1R)-4-methoxy-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate

C12H16O4 — CID 139249593

IUPACmethyl (1R)-4-methoxy-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate
SMILESC=CC[C@]1(C(=O)OC)CCC(OC)=CC1=O
InChIInChI=1S/C12H16O4/c1-4-6-12(11(14)16-3)7-5-9(15-2)8-10(12)13/h4,8H,1,5-7H2,2-3H3/t12-/m0/s1
InChIKeyIQIZAOILDPMEAS-LBPRGKRZSA-N
MW224.26 g/mol
LogP1.62
Rot. Bonds4

About methyl (1R)-4-methoxy-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate

methyl (1R)-4-methoxy-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate (PubChem CID 139249593) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl (1R)-4-methoxy-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-4-methoxy-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate
PubChem CID139249593
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl (1R)-4-methoxy-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate
SMILESC=CC[C@]1(C(=O)OC)CCC(OC)=CC1=O
InChIInChI=1S/C12H16O4/c1-4-6-12(11(14)16-3)7-5-9(15-2)8-10(12)13/h4,8H,1,5-7H2,2-3H3/t12-/m0/s1
InChIKeyIQIZAOILDPMEAS-LBPRGKRZSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R)-4-methoxy-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R)-4-methoxy-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate (CID 139249593) is methyl (1R)-4-methoxy-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R)-4-methoxy-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R)-4-methoxy-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate is C=CC[C@]1(C(=O)OC)CCC(OC)=CC1=O.
What is the InChIKey of methyl (1R)-4-methoxy-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate?
The InChIKey is IQIZAOILDPMEAS-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-6-12(11(14)16-3)7-5-9(15-2)8-10(12)13/h4,8H,1,5-7H2,2-3H3/t12-/m0/s1.
What are the key properties of methyl (1R)-4-methoxy-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate?
methyl (1R)-4-methoxy-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-4-methoxy-2-oxo-1-prop-2-enylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 139249593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).