(1,5-dimethyl-2-propan-2-ylcyclohexyl) 2,2-dimethylbutanoate

C17H32O2 — CID 58602219

IUPAC(1,5-dimethyl-2-propan-2-ylcyclohexyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CC(C)CCC1C(C)C
InChIInChI=1S/C17H32O2/c1-8-16(5,6)15(18)19-17(7)11-13(4)9-10-14(17)12(2)3/h12-14H,8-11H2,1-7H3
InChIKeyKNXWXYOQLSYFJX-UHFFFAOYSA-N
MW268.44 g/mol
LogP4.82
Rot. Bonds4

About (1,5-dimethyl-2-propan-2-ylcyclohexyl) 2,2-dimethylbutanoate

(1,5-dimethyl-2-propan-2-ylcyclohexyl) 2,2-dimethylbutanoate (PubChem CID 58602219) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is (1,5-dimethyl-2-propan-2-ylcyclohexyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1,5-dimethyl-2-propan-2-ylcyclohexyl) 2,2-dimethylbutanoate
PubChem CID58602219
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name(1,5-dimethyl-2-propan-2-ylcyclohexyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)CC(C)CCC1C(C)C
InChIInChI=1S/C17H32O2/c1-8-16(5,6)15(18)19-17(7)11-13(4)9-10-14(17)12(2)3/h12-14H,8-11H2,1-7H3
InChIKeyKNXWXYOQLSYFJX-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1,5-dimethyl-2-propan-2-ylcyclohexyl) 2,2-dimethylbutanoate?
The IUPAC name of (1,5-dimethyl-2-propan-2-ylcyclohexyl) 2,2-dimethylbutanoate (CID 58602219) is (1,5-dimethyl-2-propan-2-ylcyclohexyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1,5-dimethyl-2-propan-2-ylcyclohexyl) 2,2-dimethylbutanoate?
The canonical SMILES for (1,5-dimethyl-2-propan-2-ylcyclohexyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)CC(C)CCC1C(C)C.
What is the InChIKey of (1,5-dimethyl-2-propan-2-ylcyclohexyl) 2,2-dimethylbutanoate?
The InChIKey is KNXWXYOQLSYFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-8-16(5,6)15(18)19-17(7)11-13(4)9-10-14(17)12(2)3/h12-14H,8-11H2,1-7H3.
What are the key properties of (1,5-dimethyl-2-propan-2-ylcyclohexyl) 2,2-dimethylbutanoate?
(1,5-dimethyl-2-propan-2-ylcyclohexyl) 2,2-dimethylbutanoate has a molecular weight of 268.44 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dimethyl-2-propan-2-ylcyclohexyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 58602219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).