2,2-dimethylpropanoyl 4-propan-2-ylcyclohexane-1-carboxylate

C15H26O3 — CID 24885300

IUPAC2,2-dimethylpropanoyl 4-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(C)C1CCC(C(=O)OC(=O)C(C)(C)C)CC1
InChIInChI=1S/C15H26O3/c1-10(2)11-6-8-12(9-7-11)13(16)18-14(17)15(3,4)5/h10-12H,6-9H2,1-5H3
InChIKeyUOOAISBKWXZQRC-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.56
Rot. Bonds2

About 2,2-dimethylpropanoyl 4-propan-2-ylcyclohexane-1-carboxylate

2,2-dimethylpropanoyl 4-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 24885300) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2,2-dimethylpropanoyl 4-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyl 4-propan-2-ylcyclohexane-1-carboxylate
PubChem CID24885300
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name2,2-dimethylpropanoyl 4-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(C)C1CCC(C(=O)OC(=O)C(C)(C)C)CC1
InChIInChI=1S/C15H26O3/c1-10(2)11-6-8-12(9-7-11)13(16)18-14(17)15(3,4)5/h10-12H,6-9H2,1-5H3
InChIKeyUOOAISBKWXZQRC-UHFFFAOYSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyl 4-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyl 4-propan-2-ylcyclohexane-1-carboxylate (CID 24885300) is 2,2-dimethylpropanoyl 4-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyl 4-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyl 4-propan-2-ylcyclohexane-1-carboxylate is CC(C)C1CCC(C(=O)OC(=O)C(C)(C)C)CC1.
What is the InChIKey of 2,2-dimethylpropanoyl 4-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is UOOAISBKWXZQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-10(2)11-6-8-12(9-7-11)13(16)18-14(17)15(3,4)5/h10-12H,6-9H2,1-5H3.
What are the key properties of 2,2-dimethylpropanoyl 4-propan-2-ylcyclohexane-1-carboxylate?
2,2-dimethylpropanoyl 4-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 254.37 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyl 4-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 24885300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).