methyl 1-ethenyl-4-(2-hydroxyacetyl)cyclohex-3-ene-1-carboxylate

C12H16O4 — CID 122675986

IUPACmethyl 1-ethenyl-4-(2-hydroxyacetyl)cyclohex-3-ene-1-carboxylate
SMILESC=CC1(C(=O)OC)CC=C(C(=O)CO)CC1
InChIInChI=1S/C12H16O4/c1-3-12(11(15)16-2)6-4-9(5-7-12)10(14)8-13/h3-4,13H,1,5-8H2,2H3
InChIKeyWBSLUBWATGZBKL-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.00
Rot. Bonds4

About methyl 1-ethenyl-4-(2-hydroxyacetyl)cyclohex-3-ene-1-carboxylate

methyl 1-ethenyl-4-(2-hydroxyacetyl)cyclohex-3-ene-1-carboxylate (PubChem CID 122675986) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 1-ethenyl-4-(2-hydroxyacetyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethenyl-4-(2-hydroxyacetyl)cyclohex-3-ene-1-carboxylate
PubChem CID122675986
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 1-ethenyl-4-(2-hydroxyacetyl)cyclohex-3-ene-1-carboxylate
SMILESC=CC1(C(=O)OC)CC=C(C(=O)CO)CC1
InChIInChI=1S/C12H16O4/c1-3-12(11(15)16-2)6-4-9(5-7-12)10(14)8-13/h3-4,13H,1,5-8H2,2H3
InChIKeyWBSLUBWATGZBKL-UHFFFAOYSA-N
XLogP1.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-epi-Perforenone A
CID 639667
(4S,6R)-6-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 11218401
Methyl 8-hydroxy-2-(4-methylpent-3-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945143
methyl 8-hydroxy-2-[(E)-5-hydroxy-4-methyl-pent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945144
methyl 8-hydroxy-2-[(E)-4-methyl-5-oxo-pent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945145
2-[(2R,4aS,6S)-6-hydroxy-4a,8-dimethyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-2-yl]prop-2-enoic acid
CID 137643780
(3S,4R,4aR)-3-hydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
CID 23425283
(3S,4S,4aS)-3-hydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
CID 101239017
Zopfiellin B
CID 156582582
methyl (1R)-2-[(1E,3E,7R)-7-hydroxy-3-methylocta-1,3-dienyl]-1,3-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 162905899
Ethyl (4-ethoxalyl-4-vinyl-1-cyclohexenyl)oxo-acetate
CID 12129274
Methyl (4-vinyl-4-ethoxalyl-1-cyclohexenyl)oxo-acetate
CID 129739907

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethenyl-4-(2-hydroxyacetyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 1-ethenyl-4-(2-hydroxyacetyl)cyclohex-3-ene-1-carboxylate (CID 122675986) is methyl 1-ethenyl-4-(2-hydroxyacetyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 1-ethenyl-4-(2-hydroxyacetyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 1-ethenyl-4-(2-hydroxyacetyl)cyclohex-3-ene-1-carboxylate is C=CC1(C(=O)OC)CC=C(C(=O)CO)CC1.
What is the InChIKey of methyl 1-ethenyl-4-(2-hydroxyacetyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is WBSLUBWATGZBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-12(11(15)16-2)6-4-9(5-7-12)10(14)8-13/h3-4,13H,1,5-8H2,2H3.
What are the key properties of methyl 1-ethenyl-4-(2-hydroxyacetyl)cyclohex-3-ene-1-carboxylate?
methyl 1-ethenyl-4-(2-hydroxyacetyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethenyl-4-(2-hydroxyacetyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 122675986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).