(1-propylcyclohexyl) 2,2-dimethylbutanoate

C15H28O2 — CID 58776781

IUPAC(1-propylcyclohexyl) 2,2-dimethylbutanoate
SMILESCCCC1(OC(=O)C(C)(C)CC)CCCCC1
InChIInChI=1S/C15H28O2/c1-5-10-15(11-8-7-9-12-15)17-13(16)14(3,4)6-2/h5-12H2,1-4H3
InChIKeyDIPJOJYHFKTJFJ-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.47
Rot. Bonds5

About (1-propylcyclohexyl) 2,2-dimethylbutanoate

(1-propylcyclohexyl) 2,2-dimethylbutanoate (PubChem CID 58776781) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (1-propylcyclohexyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-propylcyclohexyl) 2,2-dimethylbutanoate
PubChem CID58776781
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name(1-propylcyclohexyl) 2,2-dimethylbutanoate
SMILESCCCC1(OC(=O)C(C)(C)CC)CCCCC1
InChIInChI=1S/C15H28O2/c1-5-10-15(11-8-7-9-12-15)17-13(16)14(3,4)6-2/h5-12H2,1-4H3
InChIKeyDIPJOJYHFKTJFJ-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-propylcyclohexyl) 2,2-dimethylbutanoate?
The IUPAC name of (1-propylcyclohexyl) 2,2-dimethylbutanoate (CID 58776781) is (1-propylcyclohexyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1-propylcyclohexyl) 2,2-dimethylbutanoate?
The canonical SMILES for (1-propylcyclohexyl) 2,2-dimethylbutanoate is CCCC1(OC(=O)C(C)(C)CC)CCCCC1.
What is the InChIKey of (1-propylcyclohexyl) 2,2-dimethylbutanoate?
The InChIKey is DIPJOJYHFKTJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-5-10-15(11-8-7-9-12-15)17-13(16)14(3,4)6-2/h5-12H2,1-4H3.
What are the key properties of (1-propylcyclohexyl) 2,2-dimethylbutanoate?
(1-propylcyclohexyl) 2,2-dimethylbutanoate has a molecular weight of 240.39 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propylcyclohexyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 58776781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).