(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate

C15H28O2 — CID 167692238

IUPAC(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC(C)C(C)C(C)C1
InChIInChI=1S/C15H28O2/c1-7-15(5,6)14(16)17-13-8-10(2)12(4)11(3)9-13/h10-13H,7-9H2,1-6H3
InChIKeyLRSBJVVMWXGNDM-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.04
Rot. Bonds3

About (3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate

(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate (PubChem CID 167692238) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
PubChem CID167692238
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC(C)C(C)C(C)C1
InChIInChI=1S/C15H28O2/c1-7-15(5,6)14(16)17-13-8-10(2)12(4)11(3)9-13/h10-13H,7-9H2,1-6H3
InChIKeyLRSBJVVMWXGNDM-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate?
The IUPAC name of (3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate (CID 167692238) is (3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate?
The canonical SMILES for (3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC(C)C(C)C(C)C1.
What is the InChIKey of (3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate?
The InChIKey is LRSBJVVMWXGNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-7-15(5,6)14(16)17-13-8-10(2)12(4)11(3)9-13/h10-13H,7-9H2,1-6H3.
What are the key properties of (3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate?
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate has a molecular weight of 240.39 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 167692238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).