tert-butyl (2R,11Z,14Z)-3-hydroxy-2-(2-methylphenyl)sulfinylicosa-11,14-dienoate

C31H50O4S — CID 67935984

IUPACtert-butyl (2R,11Z,14Z)-3-hydroxy-2-(2-methylphenyl)sulfinylicosa-11,14-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(O)[C@H](C(=O)OC(C)(C)C)S(=O)c1ccccc1C
InChIInChI=1S/C31H50O4S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(32)29(30(33)35-31(3,4)5)36(34)28-25-22-21-23-26(28)2/h10-11,13-14,21-23,25,27,29,32H,6-9,12,15-20,24H2,1-5H3/b11-10-,14-13-/t27?,29-,36?/m1/s1
InChIKeyVUGGJYPBLFGDFG-NYCYWENTSA-N
MW518.80 g/mol
LogP7.99
Rot. Bonds18

About tert-butyl (2R,11Z,14Z)-3-hydroxy-2-(2-methylphenyl)sulfinylicosa-11,14-dienoate

tert-butyl (2R,11Z,14Z)-3-hydroxy-2-(2-methylphenyl)sulfinylicosa-11,14-dienoate (PubChem CID 67935984) has the molecular formula C31H50O4S and a molecular weight of 518.80 g/mol. Its IUPAC name is tert-butyl (2R,11Z,14Z)-3-hydroxy-2-(2-methylphenyl)sulfinylicosa-11,14-dienoate.

Molecular Properties

Compound Nametert-butyl (2R,11Z,14Z)-3-hydroxy-2-(2-methylphenyl)sulfinylicosa-11,14-dienoate
PubChem CID67935984
Molecular FormulaC31H50O4S
Molecular Weight518.80 g/mol
Exact Mass518.34
IUPAC Nametert-butyl (2R,11Z,14Z)-3-hydroxy-2-(2-methylphenyl)sulfinylicosa-11,14-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(O)[C@H](C(=O)OC(C)(C)C)S(=O)c1ccccc1C
InChIInChI=1S/C31H50O4S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(32)29(30(33)35-31(3,4)5)36(34)28-25-22-21-23-26(28)2/h10-11,13-14,21-23,25,27,29,32H,6-9,12,15-20,24H2,1-5H3/b11-10-,14-13-/t27?,29-,36?/m1/s1
InChIKeyVUGGJYPBLFGDFG-NYCYWENTSA-N
XLogP7.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.80
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (2R,11Z,14Z)-3-hydroxy-2-(2-methylphenyl)sulfinylicosa-11,14-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,11Z)-3-hydroxy-2-(4-methylphenyl)sulfinylicosa-11,14-dienoic acid
CID 67916864
tert-butyl (2S)-2-benzamido-3-hydroxynonanoate
CID 101351639
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
(9Z,12Z)-2-(dihydroxymethyl)octadeca-9,12-dienoic acid
CID 141316227
tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate
CID 86645806
(Z)-2-docosyl-3-hydroxynonatriacont-18-enoic acid
CID 138454181
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
19,21-di(heptadecyl)nonatriaconta-6,9,30,33-tetraen-20-one
CID 123225204
2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-(6-methylheptyl)butanedioic acid
CID 177312923
methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate
CID 20839371
3-O-tert-butyl 1-O-ethyl 2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]propanedioate
CID 146620122
(Z)-octacos-19-ene-10,11-diol
CID 87651448

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,11Z,14Z)-3-hydroxy-2-(2-methylphenyl)sulfinylicosa-11,14-dienoate?
The IUPAC name of tert-butyl (2R,11Z,14Z)-3-hydroxy-2-(2-methylphenyl)sulfinylicosa-11,14-dienoate (CID 67935984) is tert-butyl (2R,11Z,14Z)-3-hydroxy-2-(2-methylphenyl)sulfinylicosa-11,14-dienoate.
What is the SMILES notation for tert-butyl (2R,11Z,14Z)-3-hydroxy-2-(2-methylphenyl)sulfinylicosa-11,14-dienoate?
The canonical SMILES for tert-butyl (2R,11Z,14Z)-3-hydroxy-2-(2-methylphenyl)sulfinylicosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(O)[C@H](C(=O)OC(C)(C)C)S(=O)c1ccccc1C.
What is the InChIKey of tert-butyl (2R,11Z,14Z)-3-hydroxy-2-(2-methylphenyl)sulfinylicosa-11,14-dienoate?
The InChIKey is VUGGJYPBLFGDFG-NYCYWENTSA-N. The full InChI is InChI=1S/C31H50O4S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(32)29(30(33)35-31(3,4)5)36(34)28-25-22-21-23-26(28)2/h10-11,13-14,21-23,25,27,29,32H,6-9,12,15-20,24H2,1-5H3/b11-10-,14-13-/t27?,29-,36?/m1/s1.
What are the key properties of tert-butyl (2R,11Z,14Z)-3-hydroxy-2-(2-methylphenyl)sulfinylicosa-11,14-dienoate?
tert-butyl (2R,11Z,14Z)-3-hydroxy-2-(2-methylphenyl)sulfinylicosa-11,14-dienoate has a molecular weight of 518.80 g/mol, XLogP of 7.99, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,11Z,14Z)-3-hydroxy-2-(2-methylphenyl)sulfinylicosa-11,14-dienoate is sourced from PubChem (CID 67935984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).