methyl (6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate

C12H18O3 — CID 164669655

IUPACmethyl (6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)C(=C(C)C)CC[C@H]1C
InChIInChI=1S/C12H18O3/c1-7(2)9-6-5-8(3)10(11(9)13)12(14)15-4/h8,10H,5-6H2,1-4H3/t8-,10?/m1/s1
InChIKeyZFLHTLKRXJFSBN-HNHGDDPOSA-N
MW210.27 g/mol
LogP2.11
Rot. Bonds1

About methyl (6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate

methyl (6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate (PubChem CID 164669655) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl (6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate
PubChem CID164669655
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl (6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate
SMILESCOC(=O)C1C(=O)C(=C(C)C)CC[C@H]1C
InChIInChI=1S/C12H18O3/c1-7(2)9-6-5-8(3)10(11(9)13)12(14)15-4/h8,10H,5-6H2,1-4H3/t8-,10?/m1/s1
InChIKeyZFLHTLKRXJFSBN-HNHGDDPOSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate with MolForge

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Related Compounds

3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, methyl ester
CID 106876
3-Cyclopentene-1-carboxylic acid, 4-methyl-2-oxo-3-pentyl-, ethyl ester
CID 111371
Methyl 2-oxo-5-(propan-2-ylidene)cyclohexanecarboxylate
CID 277115
Methyl 3-oxo-5-(2,6,6-trimethylcyclohexen-1-yl)pentanoate
CID 11054145
Methyl 2-(2-propan-2-ylidenecyclohexyl)acetate
CID 13291569
Methyl 3,4-dimethyl-6-oxocyclohex-3-ene-1-carboxylate
CID 134866687
methyl (4aR,5R,8aS)-5,7-dimethyl-4-oxo-1,2,3,5,8,8a-hexahydronaphthalene-4a-carboxylate
CID 134991637
Methyl 3-oxo-2-[(2,6,6-trimethylcyclohexen-1-yl)methyl]butanoate
CID 135038203
3-(1-Methoxy-1,3-dioxobutan-2-yl)-2-methylcyclohexen-1-olate
CID 139246303
3-[(2R)-1-methoxy-1,3-dioxobutan-2-yl]-2-methylcyclohexen-1-olate
CID 139246308
Methyl 3-(cyclohexen-1-yl)-2-methyl-3-oxopropanoate
CID 176426942
Cyclohepten-4-one-3-carboxylic acid, 1,2-dimethyl-, methyl ester
CID 549223

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate?
The IUPAC name of methyl (6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate (CID 164669655) is methyl (6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate.
What is the SMILES notation for methyl (6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate?
The canonical SMILES for methyl (6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate is COC(=O)C1C(=O)C(=C(C)C)CC[C@H]1C.
What is the InChIKey of methyl (6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate?
The InChIKey is ZFLHTLKRXJFSBN-HNHGDDPOSA-N. The full InChI is InChI=1S/C12H18O3/c1-7(2)9-6-5-8(3)10(11(9)13)12(14)15-4/h8,10H,5-6H2,1-4H3/t8-,10?/m1/s1.
What are the key properties of methyl (6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate?
methyl (6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-methyl-2-oxo-3-propan-2-ylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 164669655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).