2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl 2-hydroxybenzoate

C33H51NO4S — CID 71256973

IUPAC2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl 2-hydroxybenzoate
SMILESCCC=CCC=CCC=CCCCCCCCCSC(CC)(CC)C(=O)NCCOC(=O)c1ccccc1O
InChIInChI=1S/C33H51NO4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-39-33(5-2,6-3)32(37)34-26-27-38-31(36)29-24-21-22-25-30(29)35/h7-8,10-11,13-14,21-22,24-25,35H,4-6,9,12,15-20,23,26-28H2,1-3H3,(H,34,37)
InChIKeyVBIDYAARWUPLHN-UHFFFAOYSA-N
MW557.84 g/mol
LogP8.55
Rot. Bonds22

About 2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl 2-hydroxybenzoate

2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl 2-hydroxybenzoate (PubChem CID 71256973) has the molecular formula C33H51NO4S and a molecular weight of 557.84 g/mol. Its IUPAC name is 2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl 2-hydroxybenzoate.

Molecular Properties

Compound Name2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl 2-hydroxybenzoate
PubChem CID71256973
Molecular FormulaC33H51NO4S
Molecular Weight557.84 g/mol
Exact Mass557.35
IUPAC Name2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl 2-hydroxybenzoate
SMILESCCC=CCC=CCC=CCCCCCCCCSC(CC)(CC)C(=O)NCCOC(=O)c1ccccc1O
InChIInChI=1S/C33H51NO4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-39-33(5-2,6-3)32(37)34-26-27-38-31(36)29-24-21-22-25-30(29)35/h7-8,10-11,13-14,21-22,24-25,35H,4-6,9,12,15-20,23,26-28H2,1-3H3,(H,34,37)
InChIKeyVBIDYAARWUPLHN-UHFFFAOYSA-N
XLogP8.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.84
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-docosa-4,7,10,13,16,19-hexaenylsulfanyl-2-ethylbutanoyl)amino]ethyl 2-hydroxybenzoate
CID 71257241
N-[2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl]-2-hydroxybenzamide
CID 71257043
2-[(2-hydroxybenzoyl)amino]ethyl 2-docosa-4,7,10,13,16,19-hexaenylsulfanyl-2-ethylbutanoate
CID 71256835
2-[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenyl]sulfanylbutanoylamino]ethyl 2-hydroxybenzoate
CID 53339335
2-[(2-hydroxybenzoyl)amino]ethyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methoxyacetate
CID 77473422
5-[[5-ethyl-5-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenyl]sulfanyl-4-oxoheptoxy]carbonylamino]-2-hydroxybenzoic acid
CID 160803188
[2-(dihydroxymethyl)phenyl] 2-ethyl-2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate
CID 123898404
2-[2-[[(E)-octadec-9-enoyl]amino]ethoxycarbonyl]benzoic acid
CID 6365839
sodium 2-[2-(octadec-9-enoylamino)ethoxycarbonyl]benzoate
CID 53437977
1-O-heptyl 2-O-[(E)-hex-3-enyl] benzene-1,2-dicarboxylate
CID 91719883
2-hydroxy-5-[2-(octadeca-9,12,15-trienoylamino)ethoxycarbonylamino]benzoic acid
CID 75057952
hexacosyl 2-hydroxybenzoate
CID 19044965

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl 2-hydroxybenzoate?
The IUPAC name of 2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl 2-hydroxybenzoate (CID 71256973) is 2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl 2-hydroxybenzoate.
What is the SMILES notation for 2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl 2-hydroxybenzoate?
The canonical SMILES for 2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl 2-hydroxybenzoate is CCC=CCC=CCC=CCCCCCCCCSC(CC)(CC)C(=O)NCCOC(=O)c1ccccc1O.
What is the InChIKey of 2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl 2-hydroxybenzoate?
The InChIKey is VBIDYAARWUPLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51NO4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-39-33(5-2,6-3)32(37)34-26-27-38-31(36)29-24-21-22-25-30(29)35/h7-8,10-11,13-14,21-22,24-25,35H,4-6,9,12,15-20,23,26-28H2,1-3H3,(H,34,37).
What are the key properties of 2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl 2-hydroxybenzoate?
2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl 2-hydroxybenzoate has a molecular weight of 557.84 g/mol, XLogP of 8.55, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl 2-hydroxybenzoate is sourced from PubChem (CID 71256973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).