4-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid

C23H42O5 — CID 67386763

IUPAC4-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCCC(O)COC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C23H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(24)18-28-23(27)20-16-14-19(15-17-20)22(25)26/h19-21,24H,2-18H2,1H3,(H,25,26)
InChIKeyYWVDTRNSBGKOOM-UHFFFAOYSA-N
MW398.58 g/mol
LogP5.48
Rot. Bonds16

About 4-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid

4-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 67386763) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is 4-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID67386763
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Name4-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCCCCC(O)COC(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C23H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(24)18-28-23(27)20-16-14-19(15-17-20)22(25)26/h19-21,24H,2-18H2,1H3,(H,25,26)
InChIKeyYWVDTRNSBGKOOM-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

3-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 67386856
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
4-heptadecan-6-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262448
4-dodecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262981
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
2-octyldodecyl cyclopentanecarboxylate
CID 141463974
4-[4-(4-butoxycarbonylcyclohexanecarbonyl)oxybutoxycarbonyl]cyclohexane-1-carboxylic acid
CID 118066352
4-(19-methylicosan-9-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262721
4-(2-methylicosan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141263050
4-(17-methyloctadecan-8-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262545

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid (CID 67386763) is 4-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCCCCCCCCCC(O)COC(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is YWVDTRNSBGKOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-21(24)18-28-23(27)20-16-14-19(15-17-20)22(25)26/h19-21,24H,2-18H2,1H3,(H,25,26).
What are the key properties of 4-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid?
4-(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 4-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67386763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).