(3,3-dimethylcyclohexyl) propanoate

C11H20O2 — CID 12653241

IUPAC(3,3-dimethylcyclohexyl) propanoate
SMILESCCC(=O)OC1CCCC(C)(C)C1
InChIInChI=1S/C11H20O2/c1-4-10(12)13-9-6-5-7-11(2,3)8-9/h9H,4-8H2,1-3H3
InChIKeyICUANYKWFBWTNS-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.91
Rot. Bonds2

About (3,3-dimethylcyclohexyl) propanoate

(3,3-dimethylcyclohexyl) propanoate (PubChem CID 12653241) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (3,3-dimethylcyclohexyl) propanoate.

Molecular Properties

Compound Name(3,3-dimethylcyclohexyl) propanoate
PubChem CID12653241
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(3,3-dimethylcyclohexyl) propanoate
SMILESCCC(=O)OC1CCCC(C)(C)C1
InChIInChI=1S/C11H20O2/c1-4-10(12)13-9-6-5-7-11(2,3)8-9/h9H,4-8H2,1-3H3
InChIKeyICUANYKWFBWTNS-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylcyclohexyl) propanoate?
The IUPAC name of (3,3-dimethylcyclohexyl) propanoate (CID 12653241) is (3,3-dimethylcyclohexyl) propanoate.
What is the SMILES notation for (3,3-dimethylcyclohexyl) propanoate?
The canonical SMILES for (3,3-dimethylcyclohexyl) propanoate is CCC(=O)OC1CCCC(C)(C)C1.
What is the InChIKey of (3,3-dimethylcyclohexyl) propanoate?
The InChIKey is ICUANYKWFBWTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-4-10(12)13-9-6-5-7-11(2,3)8-9/h9H,4-8H2,1-3H3.
What are the key properties of (3,3-dimethylcyclohexyl) propanoate?
(3,3-dimethylcyclohexyl) propanoate has a molecular weight of 184.28 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylcyclohexyl) propanoate is sourced from PubChem (CID 12653241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).