(3,5-diacetyloxycyclohexyl) acetate

C12H18O6 — CID 11207626

IUPAC(3,5-diacetyloxycyclohexyl) acetate
SMILESCC(=O)OC1CC(OC(C)=O)CC(OC(C)=O)C1
InChIInChI=1S/C12H18O6/c1-7(13)16-10-4-11(17-8(2)14)6-12(5-10)18-9(3)15/h10-12H,4-6H2,1-3H3
InChIKeyNUIXMPFATFKQLR-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.97
Rot. Bonds3

About (3,5-diacetyloxycyclohexyl) acetate

(3,5-diacetyloxycyclohexyl) acetate (PubChem CID 11207626) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is (3,5-diacetyloxycyclohexyl) acetate.

Molecular Properties

Compound Name(3,5-diacetyloxycyclohexyl) acetate
PubChem CID11207626
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name(3,5-diacetyloxycyclohexyl) acetate
SMILESCC(=O)OC1CC(OC(C)=O)CC(OC(C)=O)C1
InChIInChI=1S/C12H18O6/c1-7(13)16-10-4-11(17-8(2)14)6-12(5-10)18-9(3)15/h10-12H,4-6H2,1-3H3
InChIKeyNUIXMPFATFKQLR-UHFFFAOYSA-N
XLogP0.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

4-O-Acetyl-1,5-anhydro-2,3,6-tri-O-ethylglucitol
CID 195312
3-(Acetyloxy)cyclohexyl acetate
CID 245567
1,5-Hexanediol diacetate
CID 10608172
(1R,3R)-1,3-diacetoxy-5-hydroxy-cyclohexane
CID 11183526
(1R,3S)-Cyclohexane-1,3-diyl diacetate
CID 14172810
1,3-Cyclohexanediol, diacetate, trans-
CID 67364650
1,5-di-O-acetyl-2,3,4-tri-O-methylfucitol
CID 129800707
[(2S,4S,5S)-4,5-diacetyloxyoxan-2-yl]methyl acetate
CID 134915156
Cyclohexane-1,2,4,5-tetrayl tetraacetate
CID 274512
1,3-Cyclohexanediol, monoacetate, (1S,3R)-
CID 11636845
1,5-di-O-acetyl-2,3,4-tri-O-methylrhamnitol
CID 13821022
[(1R,3R)-3-acetyloxycyclohexyl] acetate
CID 14172811

Frequently Asked Questions

What is the IUPAC name of (3,5-diacetyloxycyclohexyl) acetate?
The IUPAC name of (3,5-diacetyloxycyclohexyl) acetate (CID 11207626) is (3,5-diacetyloxycyclohexyl) acetate.
What is the SMILES notation for (3,5-diacetyloxycyclohexyl) acetate?
The canonical SMILES for (3,5-diacetyloxycyclohexyl) acetate is CC(=O)OC1CC(OC(C)=O)CC(OC(C)=O)C1.
What is the InChIKey of (3,5-diacetyloxycyclohexyl) acetate?
The InChIKey is NUIXMPFATFKQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-7(13)16-10-4-11(17-8(2)14)6-12(5-10)18-9(3)15/h10-12H,4-6H2,1-3H3.
What are the key properties of (3,5-diacetyloxycyclohexyl) acetate?
(3,5-diacetyloxycyclohexyl) acetate has a molecular weight of 258.27 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diacetyloxycyclohexyl) acetate is sourced from PubChem (CID 11207626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).