3-cyclohexyl-2,2-bis(cyclohexylmethyl)propanoic acid

C23H40O2 — CID 132505604

IUPAC3-cyclohexyl-2,2-bis(cyclohexylmethyl)propanoic acid
SMILESO=C(O)C(CC1CCCCC1)(CC1CCCCC1)CC1CCCCC1
InChIInChI=1S/C23H40O2/c24-22(25)23(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h19-21H,1-18H2,(H,24,25)
InChIKeyAYQJGYQAZGEOMJ-UHFFFAOYSA-N
MW348.57 g/mol
LogP6.97
Rot. Bonds7

About 3-cyclohexyl-2,2-bis(cyclohexylmethyl)propanoic acid

3-cyclohexyl-2,2-bis(cyclohexylmethyl)propanoic acid (PubChem CID 132505604) has the molecular formula C23H40O2 and a molecular weight of 348.57 g/mol. Its IUPAC name is 3-cyclohexyl-2,2-bis(cyclohexylmethyl)propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2,2-bis(cyclohexylmethyl)propanoic acid
PubChem CID132505604
Molecular FormulaC23H40O2
Molecular Weight348.57 g/mol
Exact Mass348.30
IUPAC Name3-cyclohexyl-2,2-bis(cyclohexylmethyl)propanoic acid
SMILESO=C(O)C(CC1CCCCC1)(CC1CCCCC1)CC1CCCCC1
InChIInChI=1S/C23H40O2/c24-22(25)23(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h19-21H,1-18H2,(H,24,25)
InChIKeyAYQJGYQAZGEOMJ-UHFFFAOYSA-N
XLogP6.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.57
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Cyclohexylundecanoic acid
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CID 2736354
3,5,7-Trimethyladamantane-1-carboxylic acid
CID 2802268
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3,5-Dimethyladamantane-1-carboxylic acid
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Bicyclo[2.2.2]octane-1-carboxylic acid
CID 136534
3-Methyladamantane-1-carboxylic acid
CID 286125

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2,2-bis(cyclohexylmethyl)propanoic acid?
The IUPAC name of 3-cyclohexyl-2,2-bis(cyclohexylmethyl)propanoic acid (CID 132505604) is 3-cyclohexyl-2,2-bis(cyclohexylmethyl)propanoic acid.
What is the SMILES notation for 3-cyclohexyl-2,2-bis(cyclohexylmethyl)propanoic acid?
The canonical SMILES for 3-cyclohexyl-2,2-bis(cyclohexylmethyl)propanoic acid is O=C(O)C(CC1CCCCC1)(CC1CCCCC1)CC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-2,2-bis(cyclohexylmethyl)propanoic acid?
The InChIKey is AYQJGYQAZGEOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O2/c24-22(25)23(16-19-10-4-1-5-11-19,17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h19-21H,1-18H2,(H,24,25).
What are the key properties of 3-cyclohexyl-2,2-bis(cyclohexylmethyl)propanoic acid?
3-cyclohexyl-2,2-bis(cyclohexylmethyl)propanoic acid has a molecular weight of 348.57 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2,2-bis(cyclohexylmethyl)propanoic acid is sourced from PubChem (CID 132505604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).