6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid

C26H46O4 — CID 69470814

IUPAC6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCCCCCCCCCC(CCC)OC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C26H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22(18-4-2)30-26(29)24-21-17-16-20-23(24)25(27)28/h16-17,22-24H,3-15,18-21H2,1-2H3,(H,27,28)
InChIKeyKCQUOIUJHZXJGS-UHFFFAOYSA-N
MW422.65 g/mol
LogP7.46
Rot. Bonds18

About 6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid

6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid (PubChem CID 69470814) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is 6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid
PubChem CID69470814
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Name6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCCCCCCCCCC(CCC)OC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C26H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22(18-4-2)30-26(29)24-21-17-16-20-23(24)25(27)28/h16-17,22-24H,3-15,18-21H2,1-2H3,(H,27,28)
InChIKeyKCQUOIUJHZXJGS-UHFFFAOYSA-N
XLogP7.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.46
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-(17-methyloctadecan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69473790
6-(2-methylicosan-3-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69477241
2-tetradecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474198
2-hexadecan-4-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69474356
dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate
CID 69473549
2-undecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69471827
2-heptadecan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69473831
2-henicosan-5-yloxycarbonylcyclohexane-1-carboxylic acid
CID 69475230
6-(2,8-dimethylnonan-4-yloxycarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 69474335
6-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69473502
6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69471913

Frequently Asked Questions

What is the IUPAC name of 6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid (CID 69470814) is 6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid is CCCCCCCCCCCCCCC(CCC)OC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is KCQUOIUJHZXJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-19-22(18-4-2)30-26(29)24-21-17-16-20-23(24)25(27)28/h16-17,22-24H,3-15,18-21H2,1-2H3,(H,27,28).
What are the key properties of 6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid?
6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 422.65 g/mol, XLogP of 7.46, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octadecan-4-yloxycarbonylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 69470814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).