1-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)cyclohexane-1-carboxylic acid

C24H44O4 — CID 175142682

IUPAC1-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)cyclohexane-1-carboxylic acid
SMILESCCCCC(CC)COC(=O)C1(C(=O)O)CCCCC1CC(CC)CCCC
InChIInChI=1S/C24H44O4/c1-5-9-13-19(7-3)17-21-15-11-12-16-24(21,22(25)26)23(27)28-18-20(8-4)14-10-6-2/h19-21H,5-18H2,1-4H3,(H,25,26)
InChIKeyYAYZBERGAZBQQR-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.61
Rot. Bonds14

About 1-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)cyclohexane-1-carboxylic acid

1-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)cyclohexane-1-carboxylic acid (PubChem CID 175142682) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 1-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)cyclohexane-1-carboxylic acid
PubChem CID175142682
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name1-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)cyclohexane-1-carboxylic acid
SMILESCCCCC(CC)COC(=O)C1(C(=O)O)CCCCC1CC(CC)CCCC
InChIInChI=1S/C24H44O4/c1-5-9-13-19(7-3)17-21-15-11-12-16-24(21,22(25)26)23(27)28-18-20(8-4)14-10-6-2/h19-21H,5-18H2,1-4H3,(H,25,26)
InChIKeyYAYZBERGAZBQQR-UHFFFAOYSA-N
XLogP6.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethylhexyl 3-propylpiperidine-3-carboxylate
CID 63540459
trans-bis(2-ethylhexyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 175056802
1,1,2-tris(2-ethylhexyl)cyclohexane
CID 155657580
4-O-(2-ethylhexyl) 1-O-(2-methylpropyl) 1-prop-2-enoyloxycyclohexane-1,4-dicarboxylate
CID 174499423
1-O-(2-ethylhexyl) 4-O-propan-2-yl cyclohexane-1,4-dicarboxylate
CID 66984605
2-ethylhexyl 3-cyclopentylpropanoate
CID 543877
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
3-(2-ethylhexoxy)-1-(methylamino)cyclohexane-1-carboxylic acid
CID 79638073
2-ethylhexyl 2-propylpyrrolidine-2-carboxylate
CID 106978103
2-(2-ethylhexoxy)cyclohexan-1-amine
CID 43127678
tris(2-ethylhexyl) cyclopentane-1,2,4-tricarboxylate
CID 174160323
acetic acid;2-ethylhexyl acetate
CID 159619780

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)cyclohexane-1-carboxylic acid (CID 175142682) is 1-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)cyclohexane-1-carboxylic acid is CCCCC(CC)COC(=O)C1(C(=O)O)CCCCC1CC(CC)CCCC.
What is the InChIKey of 1-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)cyclohexane-1-carboxylic acid?
The InChIKey is YAYZBERGAZBQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-5-9-13-19(7-3)17-21-15-11-12-16-24(21,22(25)26)23(27)28-18-20(8-4)14-10-6-2/h19-21H,5-18H2,1-4H3,(H,25,26).
What are the key properties of 1-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)cyclohexane-1-carboxylic acid?
1-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)cyclohexane-1-carboxylic acid has a molecular weight of 396.61 g/mol, XLogP of 6.61, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxycarbonyl)-2-(2-ethylhexyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175142682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).