6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid

C27H48O4 — CID 69471280

IUPAC6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)CCCCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C27H48O4/c1-23(2)19-15-13-11-9-7-5-3-4-6-8-10-12-14-18-22-31-27(30)25-21-17-16-20-24(25)26(28)29/h16-17,23-25H,3-15,18-22H2,1-2H3,(H,28,29)
InChIKeyFHRVVYIQECCORE-UHFFFAOYSA-N
MW436.68 g/mol
LogP7.70
Rot. Bonds19

About 6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid

6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 69471280) has the molecular formula C27H48O4 and a molecular weight of 436.68 g/mol. Its IUPAC name is 6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID69471280
Molecular FormulaC27H48O4
Molecular Weight436.68 g/mol
Exact Mass436.36
IUPAC Name6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)CCCCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C27H48O4/c1-23(2)19-15-13-11-9-7-5-3-4-6-8-10-12-14-18-22-31-27(30)25-21-17-16-20-24(25)26(28)29/h16-17,23-25H,3-15,18-22H2,1-2H3,(H,28,29)
InChIKeyFHRVVYIQECCORE-UHFFFAOYSA-N
XLogP7.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(9-methyldecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473448
6-(10-methyldodecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69476193
2-O-(4-methylpentyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712212
2,4,5-tris(9-methyldecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984685
2,4,5-tris(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23444148
6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472499
6-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69473502
6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69471913
6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472503
6-(10-methylundecan-2-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473661
2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712151
2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473603

Frequently Asked Questions

What is the IUPAC name of 6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid (CID 69471280) is 6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid is CC(C)CCCCCCCCCCCCCCCCOC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is FHRVVYIQECCORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O4/c1-23(2)19-15-13-11-9-7-5-3-4-6-8-10-12-14-18-22-31-27(30)25-21-17-16-20-24(25)26(28)29/h16-17,23-25H,3-15,18-22H2,1-2H3,(H,28,29).
What are the key properties of 6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 436.68 g/mol, XLogP of 7.70, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 69471280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).