methyl 2-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanoate

C27H44O3 — CID 123930486

IUPACmethyl 2-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCOC(CC)(CC)C(=O)OC
InChIInChI=1S/C27H44O3/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-27(6-2,7-3)26(28)29-4/h8-9,11-12,14-15,17-18,20-21H,5-7,10,13,16,19,22-25H2,1-4H3
InChIKeyHEHDZEIDPPNRIY-UHFFFAOYSA-N
MW416.65 g/mol
LogP7.66
Rot. Bonds18

About methyl 2-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanoate

methyl 2-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanoate (PubChem CID 123930486) has the molecular formula C27H44O3 and a molecular weight of 416.65 g/mol. Its IUPAC name is methyl 2-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanoate.

Molecular Properties

Compound Namemethyl 2-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanoate
PubChem CID123930486
Molecular FormulaC27H44O3
Molecular Weight416.65 g/mol
Exact Mass416.33
IUPAC Namemethyl 2-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCOC(CC)(CC)C(=O)OC
InChIInChI=1S/C27H44O3/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-27(6-2,7-3)26(28)29-4/h8-9,11-12,14-15,17-18,20-21H,5-7,10,13,16,19,22-25H2,1-4H3
InChIKeyHEHDZEIDPPNRIY-UHFFFAOYSA-N
XLogP7.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 57.66
H-Bond Donors ≤ 50
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

tert-butyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methylpropanoate
CID 91069053
[(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate
CID 25157608
2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-methyl-N-oxopropanamide
CID 88557290
ethyl 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175345023
methyl dodeca-6,9-dienoate
CID 123311078
bis(docosa-7,10,13,16,19-pentaenyl) carbonate
CID 173337934
methyl (13Z,16E,19E)-docosa-13,16,19-trienoate
CID 53249236
[(8Z,11Z)-tetradeca-8,11-dienyl] acetate
CID 86752265
methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
CID 10472831
methyl (5E,8E)-undeca-5,8-dienoate
CID 102118348
1-[5-[(9E,12E,15E)-octadeca-9,12,15-trienoxy]furan-2-yl]propan-1-one
CID 22152437
docosyl octadeca-9,12,15-trienyl carbonate
CID 54294383

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanoate?
The IUPAC name of methyl 2-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanoate (CID 123930486) is methyl 2-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanoate.
What is the SMILES notation for methyl 2-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanoate?
The canonical SMILES for methyl 2-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanoate is CCC=CCC=CCC=CCC=CCC=CCCCCOC(CC)(CC)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanoate?
The InChIKey is HEHDZEIDPPNRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O3/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-30-27(6-2,7-3)26(28)29-4/h8-9,11-12,14-15,17-18,20-21H,5-7,10,13,16,19,22-25H2,1-4H3.
What are the key properties of methyl 2-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanoate?
methyl 2-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanoate has a molecular weight of 416.65 g/mol, XLogP of 7.66, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-2-icosa-5,8,11,14,17-pentaenoxybutanoate is sourced from PubChem (CID 123930486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).