[(Z)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)-11-oxoundec-5-en-3-yl] acetate

C20H31NO3S — CID 20767201

IUPAC[(Z)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)-11-oxoundec-5-en-3-yl] acetate
SMILESCC(=O)OC(C/C=C(/C)CCCC(C)C=O)C(C)Cc1csc(C)n1
InChIInChI=1S/C20H31NO3S/c1-14(7-6-8-15(2)12-22)9-10-20(24-18(5)23)16(3)11-19-13-25-17(4)21-19/h9,12-13,15-16,20H,6-8,10-11H2,1-5H3/b14-9-
InChIKeyPECXFBDHIVWJKG-ZROIWOOFSA-N
MW365.54 g/mol
LogP4.90
Rot. Bonds11

About [(Z)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)-11-oxoundec-5-en-3-yl] acetate

[(Z)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)-11-oxoundec-5-en-3-yl] acetate (PubChem CID 20767201) has the molecular formula C20H31NO3S and a molecular weight of 365.54 g/mol. Its IUPAC name is [(Z)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)-11-oxoundec-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(Z)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)-11-oxoundec-5-en-3-yl] acetate
PubChem CID20767201
Molecular FormulaC20H31NO3S
Molecular Weight365.54 g/mol
Exact Mass365.20
IUPAC Name[(Z)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)-11-oxoundec-5-en-3-yl] acetate
SMILESCC(=O)OC(C/C=C(/C)CCCC(C)C=O)C(C)Cc1csc(C)n1
InChIInChI=1S/C20H31NO3S/c1-14(7-6-8-15(2)12-22)9-10-20(24-18(5)23)16(3)11-19-13-25-17(4)21-19/h9,12-13,15-16,20H,6-8,10-11H2,1-5H3/b14-9-
InChIKeyPECXFBDHIVWJKG-ZROIWOOFSA-N
XLogP4.90
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)-11-oxoundec-5-en-3-yl] acetate?
The IUPAC name of [(Z)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)-11-oxoundec-5-en-3-yl] acetate (CID 20767201) is [(Z)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)-11-oxoundec-5-en-3-yl] acetate.
What is the SMILES notation for [(Z)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)-11-oxoundec-5-en-3-yl] acetate?
The canonical SMILES for [(Z)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)-11-oxoundec-5-en-3-yl] acetate is CC(=O)OC(C/C=C(/C)CCCC(C)C=O)C(C)Cc1csc(C)n1.
What is the InChIKey of [(Z)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)-11-oxoundec-5-en-3-yl] acetate?
The InChIKey is PECXFBDHIVWJKG-ZROIWOOFSA-N. The full InChI is InChI=1S/C20H31NO3S/c1-14(7-6-8-15(2)12-22)9-10-20(24-18(5)23)16(3)11-19-13-25-17(4)21-19/h9,12-13,15-16,20H,6-8,10-11H2,1-5H3/b14-9-.
What are the key properties of [(Z)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)-11-oxoundec-5-en-3-yl] acetate?
[(Z)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)-11-oxoundec-5-en-3-yl] acetate has a molecular weight of 365.54 g/mol, XLogP of 4.90, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)-11-oxoundec-5-en-3-yl] acetate is sourced from PubChem (CID 20767201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).