[(1R,2R)-1-cyclohexyl-2-methyl-4-oxobutyl] 2,2-dimethylpropanoate

C16H28O3 — CID 10978476

IUPAC[(1R,2R)-1-cyclohexyl-2-methyl-4-oxobutyl] 2,2-dimethylpropanoate
SMILESC[C@H](CC=O)[C@@H](OC(=O)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C16H28O3/c1-12(10-11-17)14(13-8-6-5-7-9-13)19-15(18)16(2,3)4/h11-14H,5-10H2,1-4H3/t12-,14-/m1/s1
InChIKeyVHCPKJSBAHZKSE-TZMCWYRMSA-N
MW268.40 g/mol
LogP3.75
Rot. Bonds5

About [(1R,2R)-1-cyclohexyl-2-methyl-4-oxobutyl] 2,2-dimethylpropanoate

[(1R,2R)-1-cyclohexyl-2-methyl-4-oxobutyl] 2,2-dimethylpropanoate (PubChem CID 10978476) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is [(1R,2R)-1-cyclohexyl-2-methyl-4-oxobutyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,2R)-1-cyclohexyl-2-methyl-4-oxobutyl] 2,2-dimethylpropanoate
PubChem CID10978476
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name[(1R,2R)-1-cyclohexyl-2-methyl-4-oxobutyl] 2,2-dimethylpropanoate
SMILESC[C@H](CC=O)[C@@H](OC(=O)C(C)(C)C)C1CCCCC1
InChIInChI=1S/C16H28O3/c1-12(10-11-17)14(13-8-6-5-7-9-13)19-15(18)16(2,3)4/h11-14H,5-10H2,1-4H3/t12-,14-/m1/s1
InChIKeyVHCPKJSBAHZKSE-TZMCWYRMSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-cyclohexyl-2-methyl-4-oxobutyl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,2R)-1-cyclohexyl-2-methyl-4-oxobutyl] 2,2-dimethylpropanoate (CID 10978476) is [(1R,2R)-1-cyclohexyl-2-methyl-4-oxobutyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,2R)-1-cyclohexyl-2-methyl-4-oxobutyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,2R)-1-cyclohexyl-2-methyl-4-oxobutyl] 2,2-dimethylpropanoate is C[C@H](CC=O)[C@@H](OC(=O)C(C)(C)C)C1CCCCC1.
What is the InChIKey of [(1R,2R)-1-cyclohexyl-2-methyl-4-oxobutyl] 2,2-dimethylpropanoate?
The InChIKey is VHCPKJSBAHZKSE-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H28O3/c1-12(10-11-17)14(13-8-6-5-7-9-13)19-15(18)16(2,3)4/h11-14H,5-10H2,1-4H3/t12-,14-/m1/s1.
What are the key properties of [(1R,2R)-1-cyclohexyl-2-methyl-4-oxobutyl] 2,2-dimethylpropanoate?
[(1R,2R)-1-cyclohexyl-2-methyl-4-oxobutyl] 2,2-dimethylpropanoate has a molecular weight of 268.40 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-cyclohexyl-2-methyl-4-oxobutyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10978476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).