2-(3-oxocyclohexyl)propan-2-yl 2,2-dimethylbutanoate

C15H26O3 — CID 23561943

IUPAC2-(3-oxocyclohexyl)propan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C1CCCC(=O)C1
InChIInChI=1S/C15H26O3/c1-6-14(2,3)13(17)18-15(4,5)11-8-7-9-12(16)10-11/h11H,6-10H2,1-5H3
InChIKeyYTCLZQQDTRPITP-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.50
Rot. Bonds4

About 2-(3-oxocyclohexyl)propan-2-yl 2,2-dimethylbutanoate

2-(3-oxocyclohexyl)propan-2-yl 2,2-dimethylbutanoate (PubChem CID 23561943) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-(3-oxocyclohexyl)propan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(3-oxocyclohexyl)propan-2-yl 2,2-dimethylbutanoate
PubChem CID23561943
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name2-(3-oxocyclohexyl)propan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C1CCCC(=O)C1
InChIInChI=1S/C15H26O3/c1-6-14(2,3)13(17)18-15(4,5)11-8-7-9-12(16)10-11/h11H,6-10H2,1-5H3
InChIKeyYTCLZQQDTRPITP-UHFFFAOYSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxocyclohexyl)propan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 2-(3-oxocyclohexyl)propan-2-yl 2,2-dimethylbutanoate (CID 23561943) is 2-(3-oxocyclohexyl)propan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(3-oxocyclohexyl)propan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(3-oxocyclohexyl)propan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C1CCCC(=O)C1.
What is the InChIKey of 2-(3-oxocyclohexyl)propan-2-yl 2,2-dimethylbutanoate?
The InChIKey is YTCLZQQDTRPITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-6-14(2,3)13(17)18-15(4,5)11-8-7-9-12(16)10-11/h11H,6-10H2,1-5H3.
What are the key properties of 2-(3-oxocyclohexyl)propan-2-yl 2,2-dimethylbutanoate?
2-(3-oxocyclohexyl)propan-2-yl 2,2-dimethylbutanoate has a molecular weight of 254.37 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxocyclohexyl)propan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 23561943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).