2-methylpropyl (1S)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate

C14H22O4 — CID 10848551

IUPAC2-methylpropyl (1S)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
SMILESCC(=O)CC[C@@]1(C(=O)OCC(C)C)CCCC1=O
InChIInChI=1S/C14H22O4/c1-10(2)9-18-13(17)14(8-6-11(3)15)7-4-5-12(14)16/h10H,4-9H2,1-3H3/t14-/m0/s1
InChIKeyLKAHEFPEBZRBHE-AWEZNQCLSA-N
MW254.33 g/mol
LogP2.29
Rot. Bonds6

About 2-methylpropyl (1S)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate

2-methylpropyl (1S)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate (PubChem CID 10848551) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-methylpropyl (1S)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (1S)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
PubChem CID10848551
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name2-methylpropyl (1S)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
SMILESCC(=O)CC[C@@]1(C(=O)OCC(C)C)CCCC1=O
InChIInChI=1S/C14H22O4/c1-10(2)9-18-13(17)14(8-6-11(3)15)7-4-5-12(14)16/h10H,4-9H2,1-3H3/t14-/m0/s1
InChIKeyLKAHEFPEBZRBHE-AWEZNQCLSA-N
XLogP2.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.29
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

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
Cyclopentanecarboxylic acid, 2-oxo-1-(3-oxobutyl)-, methyl ester
CID 11356301

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (1S)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The IUPAC name of 2-methylpropyl (1S)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate (CID 10848551) is 2-methylpropyl (1S)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate.
What is the SMILES notation for 2-methylpropyl (1S)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The canonical SMILES for 2-methylpropyl (1S)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate is CC(=O)CC[C@@]1(C(=O)OCC(C)C)CCCC1=O.
What is the InChIKey of 2-methylpropyl (1S)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The InChIKey is LKAHEFPEBZRBHE-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H22O4/c1-10(2)9-18-13(17)14(8-6-11(3)15)7-4-5-12(14)16/h10H,4-9H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-methylpropyl (1S)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
2-methylpropyl (1S)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (1S)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 10848551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).