10,10,11,11-tetramethyl-7-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1,8-dioxacyclohexadec-4-ene-9,13-dione

C25H37NO4S — CID 91360337

IUPAC10,10,11,11-tetramethyl-7-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1,8-dioxacyclohexadec-4-ene-9,13-dione
SMILESCC(=Cc1csc(C)n1)C1CC=CCCOCCCC(=O)CC(C)(C)C(C)(C)C(=O)O1
InChIInChI=1S/C25H37NO4S/c1-18(15-20-17-31-19(2)26-20)22-12-8-7-9-13-29-14-10-11-21(27)16-24(3,4)25(5,6)23(28)30-22/h7-8,15,17,22H,9-14,16H2,1-6H3
InChIKeyFBIZTPAWVAJHLE-UHFFFAOYSA-N
MW447.64 g/mol
LogP5.93
Rot. Bonds2

About 10,10,11,11-tetramethyl-7-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1,8-dioxacyclohexadec-4-ene-9,13-dione

10,10,11,11-tetramethyl-7-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1,8-dioxacyclohexadec-4-ene-9,13-dione (PubChem CID 91360337) has the molecular formula C25H37NO4S and a molecular weight of 447.64 g/mol. Its IUPAC name is 10,10,11,11-tetramethyl-7-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1,8-dioxacyclohexadec-4-ene-9,13-dione.

Molecular Properties

Compound Name10,10,11,11-tetramethyl-7-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1,8-dioxacyclohexadec-4-ene-9,13-dione
PubChem CID91360337
Molecular FormulaC25H37NO4S
Molecular Weight447.64 g/mol
Exact Mass447.24
IUPAC Name10,10,11,11-tetramethyl-7-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1,8-dioxacyclohexadec-4-ene-9,13-dione
SMILESCC(=Cc1csc(C)n1)C1CC=CCCOCCCC(=O)CC(C)(C)C(C)(C)C(=O)O1
InChIInChI=1S/C25H37NO4S/c1-18(15-20-17-31-19(2)26-20)22-12-8-7-9-13-29-14-10-11-21(27)16-24(3,4)25(5,6)23(28)30-22/h7-8,15,17,22H,9-14,16H2,1-6H3
InChIKeyFBIZTPAWVAJHLE-UHFFFAOYSA-N
XLogP5.93
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.64
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10,10,11,11-tetramethyl-7-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1,8-dioxacyclohexadec-4-ene-9,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,10,11,11-tetramethyl-7-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1,8-dioxacyclohexadec-4-ene-9,13-dione?
The IUPAC name of 10,10,11,11-tetramethyl-7-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1,8-dioxacyclohexadec-4-ene-9,13-dione (CID 91360337) is 10,10,11,11-tetramethyl-7-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1,8-dioxacyclohexadec-4-ene-9,13-dione.
What is the SMILES notation for 10,10,11,11-tetramethyl-7-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1,8-dioxacyclohexadec-4-ene-9,13-dione?
The canonical SMILES for 10,10,11,11-tetramethyl-7-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1,8-dioxacyclohexadec-4-ene-9,13-dione is CC(=Cc1csc(C)n1)C1CC=CCCOCCCC(=O)CC(C)(C)C(C)(C)C(=O)O1.
What is the InChIKey of 10,10,11,11-tetramethyl-7-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1,8-dioxacyclohexadec-4-ene-9,13-dione?
The InChIKey is FBIZTPAWVAJHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO4S/c1-18(15-20-17-31-19(2)26-20)22-12-8-7-9-13-29-14-10-11-21(27)16-24(3,4)25(5,6)23(28)30-22/h7-8,15,17,22H,9-14,16H2,1-6H3.
What are the key properties of 10,10,11,11-tetramethyl-7-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1,8-dioxacyclohexadec-4-ene-9,13-dione?
10,10,11,11-tetramethyl-7-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1,8-dioxacyclohexadec-4-ene-9,13-dione has a molecular weight of 447.64 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10,11,11-tetramethyl-7-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1,8-dioxacyclohexadec-4-ene-9,13-dione is sourced from PubChem (CID 91360337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).