3-(6-propylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid

C28H52O4 — CID 141262652

IUPAC3-(6-propylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCC(OC(=O)C1CCCC(C(=O)O)C1)C(CCC)CCCCC
InChIInChI=1S/C28H52O4/c1-4-7-9-10-11-12-13-15-21-26(23(17-6-3)18-14-8-5-2)32-28(31)25-20-16-19-24(22-25)27(29)30/h23-26H,4-22H2,1-3H3,(H,29,30)
InChIKeyCUMLLIJHAXGOJA-UHFFFAOYSA-N
MW452.72 g/mol
LogP8.32
Rot. Bonds19

About 3-(6-propylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid

3-(6-propylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 141262652) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is 3-(6-propylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(6-propylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID141262652
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Name3-(6-propylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCCCCCCCCC(OC(=O)C1CCCC(C(=O)O)C1)C(CCC)CCCCC
InChIInChI=1S/C28H52O4/c1-4-7-9-10-11-12-13-15-21-26(23(17-6-3)18-14-8-5-2)32-28(31)25-20-16-19-24(22-25)27(29)30/h23-26H,4-22H2,1-3H3,(H,29,30)
InChIKeyCUMLLIJHAXGOJA-UHFFFAOYSA-N
XLogP8.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(17-methyl-6-propyloctadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262849
3-(5-ethylnonadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262303
3-(5-ethyl-13-methyltetradecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262818
3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262281
3-(5-ethyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262359
3-octadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262619
3-pentadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262541
3-(17-methyloctadecan-9-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262646
3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262953
2-(16-methyl-6-propylheptadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262934
3-(9-propyltetradecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262687
3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262887

Frequently Asked Questions

What is the IUPAC name of 3-(6-propylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(6-propylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid (CID 141262652) is 3-(6-propylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(6-propylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(6-propylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid is CCCCCCCCCCC(OC(=O)C1CCCC(C(=O)O)C1)C(CCC)CCCCC.
What is the InChIKey of 3-(6-propylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is CUMLLIJHAXGOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O4/c1-4-7-9-10-11-12-13-15-21-26(23(17-6-3)18-14-8-5-2)32-28(31)25-20-16-19-24(22-25)27(29)30/h23-26H,4-22H2,1-3H3,(H,29,30).
What are the key properties of 3-(6-propylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid?
3-(6-propylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 452.72 g/mol, XLogP of 8.32, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-propylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).