2,3-bis(2-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid

C25H44O6 — CID 23444044

IUPAC2,3-bis(2-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCC(CC)COC(=O)C1CCCC(C(=O)O)C1C(=O)OCC(CC)CCCC
InChIInChI=1S/C25H44O6/c1-5-9-12-18(7-3)16-30-24(28)21-15-11-14-20(23(26)27)22(21)25(29)31-17-19(8-4)13-10-6-2/h18-22H,5-17H2,1-4H3,(H,26,27)
InChIKeyQEBQRWXQVQJOTD-UHFFFAOYSA-N
MW440.62 g/mol
LogP5.62
Rot. Bonds15

About 2,3-bis(2-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid

2,3-bis(2-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 23444044) has the molecular formula C25H44O6 and a molecular weight of 440.62 g/mol. Its IUPAC name is 2,3-bis(2-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2,3-bis(2-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID23444044
Molecular FormulaC25H44O6
Molecular Weight440.62 g/mol
Exact Mass440.31
IUPAC Name2,3-bis(2-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCC(CC)COC(=O)C1CCCC(C(=O)O)C1C(=O)OCC(CC)CCCC
InChIInChI=1S/C25H44O6/c1-5-9-12-18(7-3)16-30-24(28)21-15-11-14-20(23(26)27)22(21)25(29)31-17-19(8-4)13-10-6-2/h18-22H,5-17H2,1-4H3,(H,26,27)
InChIKeyQEBQRWXQVQJOTD-UHFFFAOYSA-N
XLogP5.62
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2,3-bis(2-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid (CID 23444044) is 2,3-bis(2-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2,3-bis(2-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2,3-bis(2-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid is CCCCC(CC)COC(=O)C1CCCC(C(=O)O)C1C(=O)OCC(CC)CCCC.
What is the InChIKey of 2,3-bis(2-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is QEBQRWXQVQJOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O6/c1-5-9-12-18(7-3)16-30-24(28)21-15-11-14-20(23(26)27)22(21)25(29)31-17-19(8-4)13-10-6-2/h18-22H,5-17H2,1-4H3,(H,26,27).
What are the key properties of 2,3-bis(2-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid?
2,3-bis(2-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 440.62 g/mol, XLogP of 5.62, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 23444044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).