methyl (1R,5R)-5-[(1R)-1-methyl-2-oxocyclohexyl]cyclohex-3-ene-1-carboxylate

C15H22O3 — CID 134900445

IUPACmethyl (1R,5R)-5-[(1R)-1-methyl-2-oxocyclohexyl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=C[C@H]([C@@]2(C)CCCCC2=O)C1
InChIInChI=1S/C15H22O3/c1-15(9-4-3-8-13(15)16)12-7-5-6-11(10-12)14(17)18-2/h5,7,11-12H,3-4,6,8-10H2,1-2H3/t11-,12+,15-/m1/s1
InChIKeyDDNABEMUPBKLIW-TYNCELHUSA-N
MW250.34 g/mol
LogP2.89
Rot. Bonds2

About methyl (1R,5R)-5-[(1R)-1-methyl-2-oxocyclohexyl]cyclohex-3-ene-1-carboxylate

methyl (1R,5R)-5-[(1R)-1-methyl-2-oxocyclohexyl]cyclohex-3-ene-1-carboxylate (PubChem CID 134900445) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl (1R,5R)-5-[(1R)-1-methyl-2-oxocyclohexyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-5-[(1R)-1-methyl-2-oxocyclohexyl]cyclohex-3-ene-1-carboxylate
PubChem CID134900445
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl (1R,5R)-5-[(1R)-1-methyl-2-oxocyclohexyl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=C[C@H]([C@@]2(C)CCCCC2=O)C1
InChIInChI=1S/C15H22O3/c1-15(9-4-3-8-13(15)16)12-7-5-6-11(10-12)14(17)18-2/h5,7,11-12H,3-4,6,8-10H2,1-2H3/t11-,12+,15-/m1/s1
InChIKeyDDNABEMUPBKLIW-TYNCELHUSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1R,5R)-5-[(1R)-1-methyl-2-oxocyclohexyl]cyclohex-3-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 1-methyl-3-(4-methyl-3-pentenyl)-3-cyclohexene-1-carboxylate
CID 103426
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, methyl ester
CID 89480
methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl]propanoate
CID 25227579
Labd-7-en-15-oic acid, methyl ester
CID 605617
Methyl 1-methyl-4-(1-methylethyl)bicyclo(2.2.2)oct-5-ene-2-carboxylate
CID 106713
methyl 3-[(1S,2S,6S)-2-[2-[(1S,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoate
CID 21635002
Bicyclo(3.1.1)hept-2-ene-2-butanoic acid, 6,6-dimethyl-, methyl ester
CID 169992
Labd-7-en-15-oic acid, 6-oxo-, methyl ester
CID 630546
[(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate
CID 45258435
sodium 3-[(1S,2S,6S,8aS)-6-ethenyl-1,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7,8,8a-hexahydronaphthalen-1-yl]propanoate
CID 70691188
[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl] 3-methylbutanoate
CID 137639622
(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-butyric acid methyl ester
CID 10753324

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R)-5-[(1R)-1-methyl-2-oxocyclohexyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,5R)-5-[(1R)-1-methyl-2-oxocyclohexyl]cyclohex-3-ene-1-carboxylate (CID 134900445) is methyl (1R,5R)-5-[(1R)-1-methyl-2-oxocyclohexyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5R)-5-[(1R)-1-methyl-2-oxocyclohexyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5R)-5-[(1R)-1-methyl-2-oxocyclohexyl]cyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CC=C[C@H]([C@@]2(C)CCCCC2=O)C1.
What is the InChIKey of methyl (1R,5R)-5-[(1R)-1-methyl-2-oxocyclohexyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is DDNABEMUPBKLIW-TYNCELHUSA-N. The full InChI is InChI=1S/C15H22O3/c1-15(9-4-3-8-13(15)16)12-7-5-6-11(10-12)14(17)18-2/h5,7,11-12H,3-4,6,8-10H2,1-2H3/t11-,12+,15-/m1/s1.
What are the key properties of methyl (1R,5R)-5-[(1R)-1-methyl-2-oxocyclohexyl]cyclohex-3-ene-1-carboxylate?
methyl (1R,5R)-5-[(1R)-1-methyl-2-oxocyclohexyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-5-[(1R)-1-methyl-2-oxocyclohexyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134900445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).