[3,5-bis(acetyloxymethyl)cyclohexyl]methyl acetate

C15H24O6 — CID 530262

IUPAC[3,5-bis(acetyloxymethyl)cyclohexyl]methyl acetate
SMILESCC(=O)OCC1CC(COC(C)=O)CC(COC(C)=O)C1
InChIInChI=1S/C15H24O6/c1-10(16)19-7-13-4-14(8-20-11(2)17)6-15(5-13)9-21-12(3)18/h13-15H,4-9H2,1-3H3
InChIKeyBSUAWZLOSIPEAI-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.71
Rot. Bonds6

About [3,5-bis(acetyloxymethyl)cyclohexyl]methyl acetate

[3,5-bis(acetyloxymethyl)cyclohexyl]methyl acetate (PubChem CID 530262) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is [3,5-bis(acetyloxymethyl)cyclohexyl]methyl acetate.

Molecular Properties

Compound Name[3,5-bis(acetyloxymethyl)cyclohexyl]methyl acetate
PubChem CID530262
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name[3,5-bis(acetyloxymethyl)cyclohexyl]methyl acetate
SMILESCC(=O)OCC1CC(COC(C)=O)CC(COC(C)=O)C1
InChIInChI=1S/C15H24O6/c1-10(16)19-7-13-4-14(8-20-11(2)17)6-15(5-13)9-21-12(3)18/h13-15H,4-9H2,1-3H3
InChIKeyBSUAWZLOSIPEAI-UHFFFAOYSA-N
XLogP1.71
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.71
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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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(acetyloxymethyl)cyclohexyl]methyl acetate?
The IUPAC name of [3,5-bis(acetyloxymethyl)cyclohexyl]methyl acetate (CID 530262) is [3,5-bis(acetyloxymethyl)cyclohexyl]methyl acetate.
What is the SMILES notation for [3,5-bis(acetyloxymethyl)cyclohexyl]methyl acetate?
The canonical SMILES for [3,5-bis(acetyloxymethyl)cyclohexyl]methyl acetate is CC(=O)OCC1CC(COC(C)=O)CC(COC(C)=O)C1.
What is the InChIKey of [3,5-bis(acetyloxymethyl)cyclohexyl]methyl acetate?
The InChIKey is BSUAWZLOSIPEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6/c1-10(16)19-7-13-4-14(8-20-11(2)17)6-15(5-13)9-21-12(3)18/h13-15H,4-9H2,1-3H3.
What are the key properties of [3,5-bis(acetyloxymethyl)cyclohexyl]methyl acetate?
[3,5-bis(acetyloxymethyl)cyclohexyl]methyl acetate has a molecular weight of 300.35 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(acetyloxymethyl)cyclohexyl]methyl acetate is sourced from PubChem (CID 530262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).