ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate

C12H20O3 — CID 11789100

IUPACethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate
SMILESCCOC(=O)C1C(=O)C(C)CCC[C@@H]1C
InChIInChI=1S/C12H20O3/c1-4-15-12(14)10-8(2)6-5-7-9(3)11(10)13/h8-10H,4-7H2,1-3H3/t8-,9?,10?/m0/s1
InChIKeyAENNEKXSYRVTIQ-IDKOKCKLSA-N
MW212.29 g/mol
LogP2.19
Rot. Bonds2

About ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate

ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate (PubChem CID 11789100) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate
PubChem CID11789100
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate
SMILESCCOC(=O)C1C(=O)C(C)CCC[C@@H]1C
InChIInChI=1S/C12H20O3/c1-4-15-12(14)10-8(2)6-5-7-9(3)11(10)13/h8-10H,4-7H2,1-3H3/t8-,9?,10?/m0/s1
InChIKeyAENNEKXSYRVTIQ-IDKOKCKLSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-methyl-2-oxocycloheptane-1-carboxylate
CID 22173688
ethyl 3-methoxy-6-methyl-2-oxocyclohexane-1-carboxylate
CID 71386109
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate
CID 11379665
ethyl 2-methylcyclopentane-1-carboxylate
CID 10844634
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550
diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 124603795
ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate
CID 165064993
4-O-ethyl 2-O-methyl (1S,2S,4S,5R,9R)-3-oxo-13-azatricyclo[7.3.1.05,13]tridecane-2,4-dicarboxylate
CID 94347321
ethyl (2S,3aS,7S,7aR)-7,7a-dimethyl-3-oxo-2,3a,4,5,6,7-hexahydro-1H-indene-2-carboxylate
CID 10857527
ethyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11790517
ethyl 3-(2-methylcyclopentyl)propanoate
CID 21041510

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate?
The IUPAC name of ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate (CID 11789100) is ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate.
What is the SMILES notation for ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate?
The canonical SMILES for ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate is CCOC(=O)C1C(=O)C(C)CCC[C@@H]1C.
What is the InChIKey of ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate?
The InChIKey is AENNEKXSYRVTIQ-IDKOKCKLSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-15-12(14)10-8(2)6-5-7-9(3)11(10)13/h8-10H,4-7H2,1-3H3/t8-,9?,10?/m0/s1.
What are the key properties of ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate?
ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate is sourced from PubChem (CID 11789100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).