2-[2-(4-methylcyclohexyl)oxy-2-oxoethyl]icos-4-enoic acid

C29H52O4 — CID 74934313

IUPAC2-[2-(4-methylcyclohexyl)oxy-2-oxoethyl]icos-4-enoic acid
SMILESCCCCCCCCCCCCCCCC=CCC(CC(=O)OC1CCC(C)CC1)C(=O)O
InChIInChI=1S/C29H52O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29(31)32)24-28(30)33-27-22-20-25(2)21-23-27/h17-18,25-27H,3-16,19-24H2,1-2H3,(H,31,32)
InChIKeyCZPKNAHWABNAFE-UHFFFAOYSA-N
MW464.73 g/mol
LogP8.63
Rot. Bonds20

About 2-[2-(4-methylcyclohexyl)oxy-2-oxoethyl]icos-4-enoic acid

2-[2-(4-methylcyclohexyl)oxy-2-oxoethyl]icos-4-enoic acid (PubChem CID 74934313) has the molecular formula C29H52O4 and a molecular weight of 464.73 g/mol. Its IUPAC name is 2-[2-(4-methylcyclohexyl)oxy-2-oxoethyl]icos-4-enoic acid.

Molecular Properties

Compound Name2-[2-(4-methylcyclohexyl)oxy-2-oxoethyl]icos-4-enoic acid
PubChem CID74934313
Molecular FormulaC29H52O4
Molecular Weight464.73 g/mol
Exact Mass464.39
IUPAC Name2-[2-(4-methylcyclohexyl)oxy-2-oxoethyl]icos-4-enoic acid
SMILESCCCCCCCCCCCCCCCC=CCC(CC(=O)OC1CCC(C)CC1)C(=O)O
InChIInChI=1S/C29H52O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29(31)32)24-28(30)33-27-22-20-25(2)21-23-27/h17-18,25-27H,3-16,19-24H2,1-2H3,(H,31,32)
InChIKeyCZPKNAHWABNAFE-UHFFFAOYSA-N
XLogP8.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.73
LogP ≤ 58.63
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

2-(2-cyclohexyloxy-2-oxoethyl)icos-4-enoate
CID 139597490
2-(2-octadec-1-enoxy-2-oxoethyl)icos-4-enoic acid
CID 74935001
(E)-2-(2-butoxy-2-oxoethyl)dec-4-enoic acid
CID 87830763
(E)-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(E)-3-carboxyhenicos-5-enoyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxoethyl]icos-4-enoic acid
CID 118316992
2-[(2E,9E)-hexadeca-2,9-dienyl]butanedioic acid
CID 101278130
2-pentacos-2-enylbutanedioic acid
CID 139984745
2-pentadec-2-enylbutanedioic acid
CID 54072439
(2R)-2-[(E)-hexadec-2-enyl]butanedioic acid
CID 98067241
CID 170844575
CID 170844575
(E)-2-[2-(2-hydroxypropoxy)-2-oxoethyl]dec-4-enoic acid
CID 101278459
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylcyclohexyl)oxy-2-oxoethyl]icos-4-enoic acid?
The IUPAC name of 2-[2-(4-methylcyclohexyl)oxy-2-oxoethyl]icos-4-enoic acid (CID 74934313) is 2-[2-(4-methylcyclohexyl)oxy-2-oxoethyl]icos-4-enoic acid.
What is the SMILES notation for 2-[2-(4-methylcyclohexyl)oxy-2-oxoethyl]icos-4-enoic acid?
The canonical SMILES for 2-[2-(4-methylcyclohexyl)oxy-2-oxoethyl]icos-4-enoic acid is CCCCCCCCCCCCCCCC=CCC(CC(=O)OC1CCC(C)CC1)C(=O)O.
What is the InChIKey of 2-[2-(4-methylcyclohexyl)oxy-2-oxoethyl]icos-4-enoic acid?
The InChIKey is CZPKNAHWABNAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29(31)32)24-28(30)33-27-22-20-25(2)21-23-27/h17-18,25-27H,3-16,19-24H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-(4-methylcyclohexyl)oxy-2-oxoethyl]icos-4-enoic acid?
2-[2-(4-methylcyclohexyl)oxy-2-oxoethyl]icos-4-enoic acid has a molecular weight of 464.73 g/mol, XLogP of 8.63, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylcyclohexyl)oxy-2-oxoethyl]icos-4-enoic acid is sourced from PubChem (CID 74934313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).