1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid

C15H20O10 — CID 586779

IUPAC1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid
SMILESCC(=O)OC1CC(OC(C)=O)(C(=O)O)CC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H20O10/c1-7(16)22-11-5-15(14(20)21,25-10(4)19)6-12(23-8(2)17)13(11)24-9(3)18/h11-13H,5-6H2,1-4H3,(H,20,21)
InChIKeyAQDXBJGFGAIZBE-UHFFFAOYSA-N
MW360.32 g/mol
LogP-0.04
Rot. Bonds5

About 1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid

1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid (PubChem CID 586779) has the molecular formula C15H20O10 and a molecular weight of 360.32 g/mol. Its IUPAC name is 1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid
PubChem CID586779
Molecular FormulaC15H20O10
Molecular Weight360.32 g/mol
Exact Mass360.11
IUPAC Name1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid
SMILESCC(=O)OC1CC(OC(C)=O)(C(=O)O)CC(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H20O10/c1-7(16)22-11-5-15(14(20)21,25-10(4)19)6-12(23-8(2)17)13(11)24-9(3)18/h11-13H,5-6H2,1-4H3,(H,20,21)
InChIKeyAQDXBJGFGAIZBE-UHFFFAOYSA-N
XLogP-0.04
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid?
The IUPAC name of 1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid (CID 586779) is 1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid?
The canonical SMILES for 1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid is CC(=O)OC1CC(OC(C)=O)(C(=O)O)CC(OC(C)=O)C1OC(C)=O.
What is the InChIKey of 1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid?
The InChIKey is AQDXBJGFGAIZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O10/c1-7(16)22-11-5-15(14(20)21,25-10(4)19)6-12(23-8(2)17)13(11)24-9(3)18/h11-13H,5-6H2,1-4H3,(H,20,21).
What are the key properties of 1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid?
1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid has a molecular weight of 360.32 g/mol, XLogP of -0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5-tetraacetyloxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 586779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).