2-[[4-(2-carboxy-2-ethylhexyl)cyclohexyl]methyl]-2-ethylhexanoic acid

C24H44O4 — CID 70237933

IUPAC2-[[4-(2-carboxy-2-ethylhexyl)cyclohexyl]methyl]-2-ethylhexanoic acid
SMILESCCCCC(CC)(CC1CCC(CC(CC)(CCCC)C(=O)O)CC1)C(=O)O
InChIInChI=1S/C24H44O4/c1-5-9-15-23(7-3,21(25)26)17-19-11-13-20(14-12-19)18-24(8-4,22(27)28)16-10-6-2/h19-20H,5-18H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyDJLGRPXVFGBDER-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.92
Rot. Bonds14

About 2-[[4-(2-carboxy-2-ethylhexyl)cyclohexyl]methyl]-2-ethylhexanoic acid

2-[[4-(2-carboxy-2-ethylhexyl)cyclohexyl]methyl]-2-ethylhexanoic acid (PubChem CID 70237933) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 2-[[4-(2-carboxy-2-ethylhexyl)cyclohexyl]methyl]-2-ethylhexanoic acid.

Molecular Properties

Compound Name2-[[4-(2-carboxy-2-ethylhexyl)cyclohexyl]methyl]-2-ethylhexanoic acid
PubChem CID70237933
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name2-[[4-(2-carboxy-2-ethylhexyl)cyclohexyl]methyl]-2-ethylhexanoic acid
SMILESCCCCC(CC)(CC1CCC(CC(CC)(CCCC)C(=O)O)CC1)C(=O)O
InChIInChI=1S/C24H44O4/c1-5-9-15-23(7-3,21(25)26)17-19-11-13-20(14-12-19)18-24(8-4,22(27)28)16-10-6-2/h19-20H,5-18H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyDJLGRPXVFGBDER-UHFFFAOYSA-N
XLogP6.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(cyclobutylmethyl)-2-ethylhexanoic acid
CID 79425365
2,2-diethylhexanoic acid;nickel
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2,2-diethylhexanoic acid;λ2-stannane
CID 173193694
2,2-diethylhexanoic acid;indigane
CID 175172164
CID 87969329
CID 87969329
2-butyl-2-ethylnonanoic acid
CID 57042574
CID 89130473
CID 89130473
2,2-diethyltridecanoic acid
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2,2-diethylnonadecanoic acid
CID 139750929
2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid
CID 106490219
2-ethyl-2-(3,3,3-trifluoropropyl)hexanoic acid
CID 79425699
2-(aminomethyl)-2-(cyclohexylmethyl)butanoic acid
CID 106487425

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-carboxy-2-ethylhexyl)cyclohexyl]methyl]-2-ethylhexanoic acid?
The IUPAC name of 2-[[4-(2-carboxy-2-ethylhexyl)cyclohexyl]methyl]-2-ethylhexanoic acid (CID 70237933) is 2-[[4-(2-carboxy-2-ethylhexyl)cyclohexyl]methyl]-2-ethylhexanoic acid.
What is the SMILES notation for 2-[[4-(2-carboxy-2-ethylhexyl)cyclohexyl]methyl]-2-ethylhexanoic acid?
The canonical SMILES for 2-[[4-(2-carboxy-2-ethylhexyl)cyclohexyl]methyl]-2-ethylhexanoic acid is CCCCC(CC)(CC1CCC(CC(CC)(CCCC)C(=O)O)CC1)C(=O)O.
What is the InChIKey of 2-[[4-(2-carboxy-2-ethylhexyl)cyclohexyl]methyl]-2-ethylhexanoic acid?
The InChIKey is DJLGRPXVFGBDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-5-9-15-23(7-3,21(25)26)17-19-11-13-20(14-12-19)18-24(8-4,22(27)28)16-10-6-2/h19-20H,5-18H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[4-(2-carboxy-2-ethylhexyl)cyclohexyl]methyl]-2-ethylhexanoic acid?
2-[[4-(2-carboxy-2-ethylhexyl)cyclohexyl]methyl]-2-ethylhexanoic acid has a molecular weight of 396.61 g/mol, XLogP of 6.92, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-carboxy-2-ethylhexyl)cyclohexyl]methyl]-2-ethylhexanoic acid is sourced from PubChem (CID 70237933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).