2,4,5-tris(ethoxycarbonyl)cyclohexane-1-carboxylic acid

C16H24O8 — CID 23443942

IUPAC2,4,5-tris(ethoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCOC(=O)C1CC(C(=O)OCC)C(C(=O)OCC)CC1C(=O)O
InChIInChI=1S/C16H24O8/c1-4-22-14(19)10-8-12(16(21)24-6-3)11(15(20)23-5-2)7-9(10)13(17)18/h9-12H,4-8H2,1-3H3,(H,17,18)
InChIKeyWPADUAXLNBVMPM-UHFFFAOYSA-N
MW344.36 g/mol
LogP1.02
Rot. Bonds7

About 2,4,5-tris(ethoxycarbonyl)cyclohexane-1-carboxylic acid

2,4,5-tris(ethoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 23443942) has the molecular formula C16H24O8 and a molecular weight of 344.36 g/mol. Its IUPAC name is 2,4,5-tris(ethoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,4,5-tris(ethoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID23443942
Molecular FormulaC16H24O8
Molecular Weight344.36 g/mol
Exact Mass344.15
IUPAC Name2,4,5-tris(ethoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCOC(=O)C1CC(C(=O)OCC)C(C(=O)OCC)CC1C(=O)O
InChIInChI=1S/C16H24O8/c1-4-22-14(19)10-8-12(16(21)24-6-3)11(15(20)23-5-2)7-9(10)13(17)18/h9-12H,4-8H2,1-3H3,(H,17,18)
InChIKeyWPADUAXLNBVMPM-UHFFFAOYSA-N
XLogP1.02
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2,4,5-tris(ethoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2,4,5-tris(ethoxycarbonyl)cyclohexane-1-carboxylic acid (CID 23443942) is 2,4,5-tris(ethoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,4,5-tris(ethoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,4,5-tris(ethoxycarbonyl)cyclohexane-1-carboxylic acid is CCOC(=O)C1CC(C(=O)OCC)C(C(=O)OCC)CC1C(=O)O.
What is the InChIKey of 2,4,5-tris(ethoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is WPADUAXLNBVMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O8/c1-4-22-14(19)10-8-12(16(21)24-6-3)11(15(20)23-5-2)7-9(10)13(17)18/h9-12H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 2,4,5-tris(ethoxycarbonyl)cyclohexane-1-carboxylic acid?
2,4,5-tris(ethoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 344.36 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tris(ethoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23443942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).