ethane;4-[(1E)-3-methoxy-2,6-dimethylhepta-1,5-dienyl]-2-propyl-1,3-thiazole

C18H31NOS — CID 142083736

IUPACethane;4-[(1E)-3-methoxy-2,6-dimethylhepta-1,5-dienyl]-2-propyl-1,3-thiazole
SMILESCC.CCCc1nc(/C=C(\C)C(CC=C(C)C)OC)cs1
InChIInChI=1S/C16H25NOS.C2H6/c1-6-7-16-17-14(11-19-16)10-13(4)15(18-5)9-8-12(2)3;1-2/h8,10-11,15H,6-7,9H2,1-5H3;1-2H3/b13-10+;
InChIKeyFQNOIUIMZHLBMV-RSGUCCNWSA-N
MW309.52 g/mol
LogP5.90
Rot. Bonds7

About ethane;4-[(1E)-3-methoxy-2,6-dimethylhepta-1,5-dienyl]-2-propyl-1,3-thiazole

ethane;4-[(1E)-3-methoxy-2,6-dimethylhepta-1,5-dienyl]-2-propyl-1,3-thiazole (PubChem CID 142083736) has the molecular formula C18H31NOS and a molecular weight of 309.52 g/mol. Its IUPAC name is ethane;4-[(1E)-3-methoxy-2,6-dimethylhepta-1,5-dienyl]-2-propyl-1,3-thiazole.

Molecular Properties

Compound Nameethane;4-[(1E)-3-methoxy-2,6-dimethylhepta-1,5-dienyl]-2-propyl-1,3-thiazole
PubChem CID142083736
Molecular FormulaC18H31NOS
Molecular Weight309.52 g/mol
Exact Mass309.21
IUPAC Nameethane;4-[(1E)-3-methoxy-2,6-dimethylhepta-1,5-dienyl]-2-propyl-1,3-thiazole
SMILESCC.CCCc1nc(/C=C(\C)C(CC=C(C)C)OC)cs1
InChIInChI=1S/C16H25NOS.C2H6/c1-6-7-16-17-14(11-19-16)10-13(4)15(18-5)9-8-12(2)3;1-2/h8,10-11,15H,6-7,9H2,1-5H3;1-2H3/b13-10+;
InChIKeyFQNOIUIMZHLBMV-RSGUCCNWSA-N
XLogP5.90
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.52
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[(1E)-3-methoxy-2,6-dimethylhepta-1,5-dienyl]-2-propyl-1,3-thiazole?
The IUPAC name of ethane;4-[(1E)-3-methoxy-2,6-dimethylhepta-1,5-dienyl]-2-propyl-1,3-thiazole (CID 142083736) is ethane;4-[(1E)-3-methoxy-2,6-dimethylhepta-1,5-dienyl]-2-propyl-1,3-thiazole.
What is the SMILES notation for ethane;4-[(1E)-3-methoxy-2,6-dimethylhepta-1,5-dienyl]-2-propyl-1,3-thiazole?
The canonical SMILES for ethane;4-[(1E)-3-methoxy-2,6-dimethylhepta-1,5-dienyl]-2-propyl-1,3-thiazole is CC.CCCc1nc(/C=C(\C)C(CC=C(C)C)OC)cs1.
What is the InChIKey of ethane;4-[(1E)-3-methoxy-2,6-dimethylhepta-1,5-dienyl]-2-propyl-1,3-thiazole?
The InChIKey is FQNOIUIMZHLBMV-RSGUCCNWSA-N. The full InChI is InChI=1S/C16H25NOS.C2H6/c1-6-7-16-17-14(11-19-16)10-13(4)15(18-5)9-8-12(2)3;1-2/h8,10-11,15H,6-7,9H2,1-5H3;1-2H3/b13-10+;.
What are the key properties of ethane;4-[(1E)-3-methoxy-2,6-dimethylhepta-1,5-dienyl]-2-propyl-1,3-thiazole?
ethane;4-[(1E)-3-methoxy-2,6-dimethylhepta-1,5-dienyl]-2-propyl-1,3-thiazole has a molecular weight of 309.52 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(1E)-3-methoxy-2,6-dimethylhepta-1,5-dienyl]-2-propyl-1,3-thiazole is sourced from PubChem (CID 142083736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).