3-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid

C23H42O5 — CID 67386856

IUPAC3-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCCC(O)COC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C23H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-16-21(24)18-28-23(27)20-15-13-14-19(17-20)22(25)26/h19-21,24H,2-18H2,1H3,(H,25,26)
InChIKeyRZENFIXIRNBDHM-UHFFFAOYSA-N
MW398.58 g/mol
LogP5.48
Rot. Bonds16

About 3-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid

3-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 67386856) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is 3-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID67386856
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Name3-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCCC(O)COC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C23H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-16-21(24)18-28-23(27)20-15-13-14-19(17-20)22(25)26/h19-21,24H,2-18H2,1H3,(H,25,26)
InChIKeyRZENFIXIRNBDHM-UHFFFAOYSA-N
XLogP5.48
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 67386763
3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983836
3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644
3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262281
3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262619
3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262541
3-(2-dodecoxyethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984420
3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol
CID 66984416
3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983583
3-(17-methyloctadecan-9-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262646
3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262953
3-(6-propylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262652

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid (CID 67386856) is 3-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCCCCCCCCCC(O)COC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is RZENFIXIRNBDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-16-21(24)18-28-23(27)20-15-13-14-19(17-20)22(25)26/h19-21,24H,2-18H2,1H3,(H,25,26).
What are the key properties of 3-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid?
3-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 398.58 g/mol, XLogP of 5.48, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67386856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).