propan-2-yl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate

C13H20O4 — CID 10681506

IUPACpropan-2-yl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
SMILESCC(=O)CC[C@]1(C(=O)OC(C)C)CCCC1=O
InChIInChI=1S/C13H20O4/c1-9(2)17-12(16)13(8-6-10(3)14)7-4-5-11(13)15/h9H,4-8H2,1-3H3/t13-/m1/s1
InChIKeyNPZABJYHSJPDJN-CYBMUJFWSA-N
MW240.30 g/mol
LogP2.05
Rot. Bonds5

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

propan-2-yl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate (PubChem CID 10681506) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is propan-2-yl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
PubChem CID10681506
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namepropan-2-yl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
SMILESCC(=O)CC[C@]1(C(=O)OC(C)C)CCCC1=O
InChIInChI=1S/C13H20O4/c1-9(2)17-12(16)13(8-6-10(3)14)7-4-5-11(13)15/h9H,4-8H2,1-3H3/t13-/m1/s1
InChIKeyNPZABJYHSJPDJN-CYBMUJFWSA-N
XLogP2.05
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.05
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

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
Cyclopentanecarboxylic acid, 2-oxo-1-(3-oxobutyl)-, ethyl ester
CID 11806371
2-Methylpropyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
CID 397722

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The IUPAC name of propan-2-yl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate (CID 10681506) is propan-2-yl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate.
What is the SMILES notation for propan-2-yl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The canonical SMILES for propan-2-yl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate is CC(=O)CC[C@]1(C(=O)OC(C)C)CCCC1=O.
What is the InChIKey of propan-2-yl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
The InChIKey is NPZABJYHSJPDJN-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H20O4/c1-9(2)17-12(16)13(8-6-10(3)14)7-4-5-11(13)15/h9H,4-8H2,1-3H3/t13-/m1/s1.
What are the key properties of propan-2-yl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate?
propan-2-yl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R)-2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 10681506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).