ethyl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate

C12H18O4 — CID 10944140

IUPACethyl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@]1(CCC(C)=O)CCCC1=O
InChIInChI=1S/C12H18O4/c1-3-16-11(15)12(8-6-9(2)13)7-4-5-10(12)14/h3-8H2,1-2H3/t12-/m1/s1
InChIKeyTUWNWOBCTCZFIA-GFCCVEGCSA-N
MW226.27 g/mol
LogP1.66
Rot. Bonds5

About ethyl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate

ethyl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate (PubChem CID 10944140) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
PubChem CID10944140
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@]1(CCC(C)=O)CCCC1=O
InChIInChI=1S/C12H18O4/c1-3-16-11(15)12(8-6-9(2)13)7-4-5-10(12)14/h3-8H2,1-2H3/t12-/m1/s1
InChIKeyTUWNWOBCTCZFIA-GFCCVEGCSA-N
XLogP1.66
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-Diethyl 4-oxocyclohexane-1,1-dicarboxylate
CID 2776071
Diethyl methyl(3-oxocyclohexyl)malonate
CID 103616
Ethyl 3-cyclopentyl-3-oxopropanoate
CID 11159709
2-Oxo-1-(2-oxo-propyl)-cyclopentanecarboxylic acid ethyl ester
CID 540019
Ethyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclopentane-1-carboxylate
CID 371775
Hexanoic acid, 2-acetyl-5-oxo-, ethyl ester
CID 142014
Ethyl 1-ethyl-2-oxocyclopentane-1-carboxylate
CID 10607544
Ethyl 2-oxo-1-(3-oxobutyl)cyclohexane-1-carboxylate
CID 301504
Ethyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclohexanecarboxylate
CID 371783
Ethyl 1-acetyl-4-oxocyclohexane-1-carboxylate
CID 12522245
Ethyl 1-acetylcyclopentane-1-carboxylate
CID 13050135
1-(3-Oxobutyl)-2-oxocyclopentane-1-carboxylic acid 1-(trifluoromethyl)-2,2,2-trifluoroethyl ester
CID 58591889

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate (CID 10944140) is ethyl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate is CCOC(=O)[C@@]1(CCC(C)=O)CCCC1=O.
What is the InChIKey of ethyl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The InChIKey is TUWNWOBCTCZFIA-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-16-11(15)12(8-6-9(2)13)7-4-5-10(12)14/h3-8H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
ethyl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 10944140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).