6-(17-methyloctadecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid

C27H48O4 — CID 69473790

IUPAC6-(17-methyloctadecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCC(CCCCCCCCCCCCCC(C)C)OC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C27H48O4/c1-4-23(31-27(30)25-21-17-16-20-24(25)26(28)29)19-15-13-11-9-7-5-6-8-10-12-14-18-22(2)3/h16-17,22-25H,4-15,18-21H2,1-3H3,(H,28,29)
InChIKeyPYMAMSUTFWFHQB-UHFFFAOYSA-N
MW436.68 g/mol
LogP7.70
Rot. Bonds18

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

6-(17-methyloctadecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 69473790) has the molecular formula C27H48O4 and a molecular weight of 436.68 g/mol. Its IUPAC name is 6-(17-methyloctadecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(17-methyloctadecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID69473790
Molecular FormulaC27H48O4
Molecular Weight436.68 g/mol
Exact Mass436.36
IUPAC Name6-(17-methyloctadecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCCC(CCCCCCCCCCCCCC(C)C)OC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C27H48O4/c1-4-23(31-27(30)25-21-17-16-20-24(25)26(28)29)19-15-13-11-9-7-5-6-8-10-12-14-18-22(2)3/h16-17,22-25H,4-15,18-21H2,1-3H3,(H,28,29)
InChIKeyPYMAMSUTFWFHQB-UHFFFAOYSA-N
XLogP7.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
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-(17-methyloctadecan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473517
6-(2,8-dimethylnonan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69474335
6-(10-methylundecan-2-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473661
6-(2,11-dimethyldodecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69476975
6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69470814
6-(17-methyloctadecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69471280
6-(9-methyldecoxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473448
6-(2,7-dimethyloctan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69471766
4-(10-methylundecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262823
4-(9-methyldecan-3-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262736
6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69477241
2-(2,15-dimethylhexadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262945

Frequently Asked Questions

What is the IUPAC name of 6-(17-methyloctadecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(17-methyloctadecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid (CID 69473790) is 6-(17-methyloctadecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(17-methyloctadecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(17-methyloctadecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid is CCC(CCCCCCCCCCCCCC(C)C)OC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-(17-methyloctadecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is PYMAMSUTFWFHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O4/c1-4-23(31-27(30)25-21-17-16-20-24(25)26(28)29)19-15-13-11-9-7-5-6-8-10-12-14-18-22(2)3/h16-17,22-25H,4-15,18-21H2,1-3H3,(H,28,29).
What are the key properties of 6-(17-methyloctadecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid?
6-(17-methyloctadecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 436.68 g/mol, XLogP of 7.70, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(17-methyloctadecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 69473790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).