2-(2-cyclohexyloxy-2-oxoethyl)icos-4-enoate

C28H49O4- — CID 139597490

IUPAC2-(2-cyclohexyloxy-2-oxoethyl)icos-4-enoate
SMILESCCCCCCCCCCCCCCCC=CCC(CC(=O)OC1CCCCC1)C(=O)[O-]
InChIInChI=1S/C28H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-25(28(30)31)24-27(29)32-26-22-19-17-20-23-26/h16,18,25-26H,2-15,17,19-24H2,1H3,(H,30,31)/p-1
InChIKeyVNYJGPQINNHVKF-UHFFFAOYSA-M
MW449.70 g/mol
LogP7.05
Rot. Bonds20

About 2-(2-cyclohexyloxy-2-oxoethyl)icos-4-enoate

2-(2-cyclohexyloxy-2-oxoethyl)icos-4-enoate (PubChem CID 139597490) has the molecular formula C28H49O4- and a molecular weight of 449.70 g/mol. Its IUPAC name is 2-(2-cyclohexyloxy-2-oxoethyl)icos-4-enoate.

Molecular Properties

Compound Name2-(2-cyclohexyloxy-2-oxoethyl)icos-4-enoate
PubChem CID139597490
Molecular FormulaC28H49O4-
Molecular Weight449.70 g/mol
Exact Mass449.36
IUPAC Name2-(2-cyclohexyloxy-2-oxoethyl)icos-4-enoate
SMILESCCCCCCCCCCCCCCCC=CCC(CC(=O)OC1CCCCC1)C(=O)[O-]
InChIInChI=1S/C28H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-25(28(30)31)24-27(29)32-26-22-19-17-20-23-26/h16,18,25-26H,2-15,17,19-24H2,1H3,(H,30,31)/p-1
InChIKeyVNYJGPQINNHVKF-UHFFFAOYSA-M
XLogP7.05
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.70
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-methylcyclohexyl)oxy-2-oxoethyl]icos-4-enoic acid
CID 74934313
dipotassium;2-[(E)-tetradec-2-enyl]butanedioate
CID 6453440
dipotassium;2-oct-2-enylbutanedioate
CID 138395843
3-(cyclohexylmethoxycarbonyl)henicos-5-enoate
CID 139595465
sodium (E)-2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-oxoethyl]tetradec-4-enoate
CID 23679912
cyclohexyl 3-dodecylheptadecanoate
CID 23148804
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
cyclohexyl octadeca-9,11,13-trienoate
CID 54410589
sodium (Z)-2-hexadecyloctadec-9-enoate
CID 174999007
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexyloxy-2-oxoethyl)icos-4-enoate?
The IUPAC name of 2-(2-cyclohexyloxy-2-oxoethyl)icos-4-enoate (CID 139597490) is 2-(2-cyclohexyloxy-2-oxoethyl)icos-4-enoate.
What is the SMILES notation for 2-(2-cyclohexyloxy-2-oxoethyl)icos-4-enoate?
The canonical SMILES for 2-(2-cyclohexyloxy-2-oxoethyl)icos-4-enoate is CCCCCCCCCCCCCCCC=CCC(CC(=O)OC1CCCCC1)C(=O)[O-].
What is the InChIKey of 2-(2-cyclohexyloxy-2-oxoethyl)icos-4-enoate?
The InChIKey is VNYJGPQINNHVKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-25(28(30)31)24-27(29)32-26-22-19-17-20-23-26/h16,18,25-26H,2-15,17,19-24H2,1H3,(H,30,31)/p-1.
What are the key properties of 2-(2-cyclohexyloxy-2-oxoethyl)icos-4-enoate?
2-(2-cyclohexyloxy-2-oxoethyl)icos-4-enoate has a molecular weight of 449.70 g/mol, XLogP of 7.05, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexyloxy-2-oxoethyl)icos-4-enoate is sourced from PubChem (CID 139597490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).