(4,4-dimethylcyclohexyl) acetate

C10H18O2 — CID 59391756

IUPAC(4,4-dimethylcyclohexyl) acetate
SMILESCC(=O)OC1CCC(C)(C)CC1
InChIInChI=1S/C10H18O2/c1-8(11)12-9-4-6-10(2,3)7-5-9/h9H,4-7H2,1-3H3
InChIKeyXQHJTHNUMIJXHW-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.52
Rot. Bonds1

About (4,4-dimethylcyclohexyl) acetate

(4,4-dimethylcyclohexyl) acetate (PubChem CID 59391756) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) acetate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl) acetate
PubChem CID59391756
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(4,4-dimethylcyclohexyl) acetate
SMILESCC(=O)OC1CCC(C)(C)CC1
InChIInChI=1S/C10H18O2/c1-8(11)12-9-4-6-10(2,3)7-5-9/h9H,4-7H2,1-3H3
InChIKeyXQHJTHNUMIJXHW-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexyl) acetate?
The IUPAC name of (4,4-dimethylcyclohexyl) acetate (CID 59391756) is (4,4-dimethylcyclohexyl) acetate.
What is the SMILES notation for (4,4-dimethylcyclohexyl) acetate?
The canonical SMILES for (4,4-dimethylcyclohexyl) acetate is CC(=O)OC1CCC(C)(C)CC1.
What is the InChIKey of (4,4-dimethylcyclohexyl) acetate?
The InChIKey is XQHJTHNUMIJXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-8(11)12-9-4-6-10(2,3)7-5-9/h9H,4-7H2,1-3H3.
What are the key properties of (4,4-dimethylcyclohexyl) acetate?
(4,4-dimethylcyclohexyl) acetate has a molecular weight of 170.25 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl) acetate is sourced from PubChem (CID 59391756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).