[2-(dihydroxymethyl)phenyl] 2-ethyl-2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate

C33H48O4S — CID 123898404

IUPAC[2-(dihydroxymethyl)phenyl] 2-ethyl-2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCSC(CC)(CC)C(=O)Oc1ccccc1C(O)O
InChIInChI=1S/C33H48O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28-38-33(5-2,6-3)32(36)37-30-27-24-23-26-29(30)31(34)35/h7-8,10-11,13-14,16-17,19-20,23-24,26-27,31,34-35H,4-6,9,12,15,18,21-22,25,28H2,1-3H3
InChIKeyMCUVBWJAEIAQMB-UHFFFAOYSA-N
MW540.81 g/mol
LogP8.79
Rot. Bonds20

About [2-(dihydroxymethyl)phenyl] 2-ethyl-2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate

[2-(dihydroxymethyl)phenyl] 2-ethyl-2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate (PubChem CID 123898404) has the molecular formula C33H48O4S and a molecular weight of 540.81 g/mol. Its IUPAC name is [2-(dihydroxymethyl)phenyl] 2-ethyl-2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(dihydroxymethyl)phenyl] 2-ethyl-2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate
PubChem CID123898404
Molecular FormulaC33H48O4S
Molecular Weight540.81 g/mol
Exact Mass540.33
IUPAC Name[2-(dihydroxymethyl)phenyl] 2-ethyl-2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCCSC(CC)(CC)C(=O)Oc1ccccc1C(O)O
InChIInChI=1S/C33H48O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28-38-33(5-2,6-3)32(36)37-30-27-24-23-26-29(30)31(34)35/h7-8,10-11,13-14,16-17,19-20,23-24,26-27,31,34-35H,4-6,9,12,15,18,21-22,25,28H2,1-3H3
InChIKeyMCUVBWJAEIAQMB-UHFFFAOYSA-N
XLogP8.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.81
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[(2-hydroxybenzoyl)amino]ethyl 2-docosa-4,7,10,13,16,19-hexaenylsulfanyl-2-ethylbutanoate
CID 71256835
N-[2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl]-2-hydroxybenzamide
CID 71257043
2-[(2-ethyl-2-octadeca-9,12,15-trienylsulfanylbutanoyl)amino]ethyl 2-hydroxybenzoate
CID 71256973
2-[(2-docosa-4,7,10,13,16,19-hexaenylsulfanyl-2-ethylbutanoyl)amino]ethyl 2-hydroxybenzoate
CID 71257241
2-ethyl-2-[(5Z,8Z,14Z,17Z)-icosa-1,5,8,14,17-pentaenyl]sulfanylbutanoic acid
CID 174238484
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-[(3Z,6Z)-dodeca-3,6-dienyl]sulfanyl-2-ethylbutanoic acid
CID 129209398
2-(2-octadeca-9,12,15-trienoxybutanoyloxy)benzoic acid
CID 77473509
2-[2-[(2-icosa-5,8,11,14,17-pentaenylsulfanyl-2-methoxyacetyl)amino]-4-methylpentanoyl]oxybenzoic acid
CID 77473759
1,1,2-trifluoroethyl (9Z,12Z,15Z)-2-(2-ethenylphenyl)octadeca-9,12,15-trienoate
CID 141277621
2-hexadecanoyloxybenzoic acid;2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxybenzoic acid;2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxybenzoic acid;2-[(9Z,11E)-octadeca-9,11-dienoyl]oxybenzoic acid;2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxybenzoic acid;2-octadecanoyloxybenzoic acid;2-[(9Z,12Z,15E)-octadeca-9,12,15-trienoyl]oxybenzoic acid;2-[(Z)-octadec-9-enoyl]oxybenzoic acid;2-[(4E,7E,10E,13E,16E,19E)-tricosa-4,7,10,13,16,19-hexaenoyl]oxybenzoic acid
CID 159272736
(4Z,7Z,10Z,16Z,19Z)-docosa-4,7,10,16,19-pentaenoic acid
CID 89050149

Frequently Asked Questions

What is the IUPAC name of [2-(dihydroxymethyl)phenyl] 2-ethyl-2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate?
The IUPAC name of [2-(dihydroxymethyl)phenyl] 2-ethyl-2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate (CID 123898404) is [2-(dihydroxymethyl)phenyl] 2-ethyl-2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate.
What is the SMILES notation for [2-(dihydroxymethyl)phenyl] 2-ethyl-2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate?
The canonical SMILES for [2-(dihydroxymethyl)phenyl] 2-ethyl-2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate is CCC=CCC=CCC=CCC=CCC=CCCCCSC(CC)(CC)C(=O)Oc1ccccc1C(O)O.
What is the InChIKey of [2-(dihydroxymethyl)phenyl] 2-ethyl-2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate?
The InChIKey is MCUVBWJAEIAQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28-38-33(5-2,6-3)32(36)37-30-27-24-23-26-29(30)31(34)35/h7-8,10-11,13-14,16-17,19-20,23-24,26-27,31,34-35H,4-6,9,12,15,18,21-22,25,28H2,1-3H3.
What are the key properties of [2-(dihydroxymethyl)phenyl] 2-ethyl-2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate?
[2-(dihydroxymethyl)phenyl] 2-ethyl-2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate has a molecular weight of 540.81 g/mol, XLogP of 8.79, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dihydroxymethyl)phenyl] 2-ethyl-2-icosa-5,8,11,14,17-pentaenylsulfanylbutanoate is sourced from PubChem (CID 123898404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).