(8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol;propanoic acid

C27H47NO3S2 — CID 142900319

IUPAC(8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol;propanoic acid
SMILESC/C(=C/CC/C(C)=C/c1csc(C)n1)CCCC(C)C(O)C(C)SC(C)(C)C.CCC(=O)O
InChIInChI=1S/C24H41NOS2.C3H6O2/c1-17(11-9-13-18(2)15-22-16-27-21(5)25-22)12-10-14-19(3)23(26)20(4)28-24(6,7)8;1-2-3(4)5/h11,15-16,19-20,23,26H,9-10,12-14H2,1-8H3;2H2,1H3,(H,4,5)/b17-11-,18-15+;
InChIKeyWTAAKGLWXVWBRZ-IMJYFWGTSA-N
MW497.81 g/mol
LogP8.15
Rot. Bonds12

About (8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol;propanoic acid

(8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol;propanoic acid (PubChem CID 142900319) has the molecular formula C27H47NO3S2 and a molecular weight of 497.81 g/mol. Its IUPAC name is (8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol;propanoic acid.

Molecular Properties

Compound Name(8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol;propanoic acid
PubChem CID142900319
Molecular FormulaC27H47NO3S2
Molecular Weight497.81 g/mol
Exact Mass497.30
IUPAC Name(8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol;propanoic acid
SMILESC/C(=C/CC/C(C)=C/c1csc(C)n1)CCCC(C)C(O)C(C)SC(C)(C)C.CCC(=O)O
InChIInChI=1S/C24H41NOS2.C3H6O2/c1-17(11-9-13-18(2)15-22-16-27-21(5)25-22)12-10-14-19(3)23(26)20(4)28-24(6,7)8;1-2-3(4)5/h11,15-16,19-20,23,26H,9-10,12-14H2,1-8H3;2H2,1H3,(H,4,5)/b17-11-,18-15+;
InChIKeyWTAAKGLWXVWBRZ-IMJYFWGTSA-N
XLogP8.15
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.81
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol;propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol;propanoic acid?
The IUPAC name of (8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol;propanoic acid (CID 142900319) is (8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol;propanoic acid.
What is the SMILES notation for (8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol;propanoic acid?
The canonical SMILES for (8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol;propanoic acid is C/C(=C/CC/C(C)=C/c1csc(C)n1)CCCC(C)C(O)C(C)SC(C)(C)C.CCC(=O)O.
What is the InChIKey of (8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol;propanoic acid?
The InChIKey is WTAAKGLWXVWBRZ-IMJYFWGTSA-N. The full InChI is InChI=1S/C24H41NOS2.C3H6O2/c1-17(11-9-13-18(2)15-22-16-27-21(5)25-22)12-10-14-19(3)23(26)20(4)28-24(6,7)8;1-2-3(4)5/h11,15-16,19-20,23,26H,9-10,12-14H2,1-8H3;2H2,1H3,(H,4,5)/b17-11-,18-15+;.
What are the key properties of (8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol;propanoic acid?
(8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol;propanoic acid has a molecular weight of 497.81 g/mol, XLogP of 8.15, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z,12E)-2-tert-butylsulfanyl-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-ol;propanoic acid is sourced from PubChem (CID 142900319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).