ethane;(E)-3-methoxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enal

C30H53NO3S — CID 142042070

IUPACethane;(E)-3-methoxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enal
SMILESCC.COC(CC=O)C(C)(C)C(=O)C(C)CC(C)CCCC(C)CCC/C(C)=C/c1csc(C)n1
InChIInChI=1S/C28H47NO3S.C2H6/c1-20(12-10-14-22(3)18-25-19-33-24(5)29-25)11-9-13-21(2)17-23(4)27(31)28(6,7)26(32-8)15-16-30;1-2/h16,18-21,23,26H,9-15,17H2,1-8H3;1-2H3/b22-18+;
InChIKeyHQIHBPBALWKBRB-MLWJBJAVSA-N
MW507.83 g/mol
LogP8.72
Rot. Bonds17

About ethane;(E)-3-methoxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enal

ethane;(E)-3-methoxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enal (PubChem CID 142042070) has the molecular formula C30H53NO3S and a molecular weight of 507.83 g/mol. Its IUPAC name is ethane;(E)-3-methoxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enal.

Molecular Properties

Compound Nameethane;(E)-3-methoxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enal
PubChem CID142042070
Molecular FormulaC30H53NO3S
Molecular Weight507.83 g/mol
Exact Mass507.37
IUPAC Nameethane;(E)-3-methoxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enal
SMILESCC.COC(CC=O)C(C)(C)C(=O)C(C)CC(C)CCCC(C)CCC/C(C)=C/c1csc(C)n1
InChIInChI=1S/C28H47NO3S.C2H6/c1-20(12-10-14-22(3)18-25-19-33-24(5)29-25)11-9-13-21(2)17-23(4)27(31)28(6,7)26(32-8)15-16-30;1-2/h16,18-21,23,26H,9-15,17H2,1-8H3;1-2H3/b22-18+;
InChIKeyHQIHBPBALWKBRB-MLWJBJAVSA-N
XLogP8.72
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.83
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-3-methoxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enal?
The IUPAC name of ethane;(E)-3-methoxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enal (CID 142042070) is ethane;(E)-3-methoxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enal.
What is the SMILES notation for ethane;(E)-3-methoxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enal?
The canonical SMILES for ethane;(E)-3-methoxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enal is CC.COC(CC=O)C(C)(C)C(=O)C(C)CC(C)CCCC(C)CCC/C(C)=C/c1csc(C)n1.
What is the InChIKey of ethane;(E)-3-methoxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enal?
The InChIKey is HQIHBPBALWKBRB-MLWJBJAVSA-N. The full InChI is InChI=1S/C28H47NO3S.C2H6/c1-20(12-10-14-22(3)18-25-19-33-24(5)29-25)11-9-13-21(2)17-23(4)27(31)28(6,7)26(32-8)15-16-30;1-2/h16,18-21,23,26H,9-15,17H2,1-8H3;1-2H3/b22-18+;.
What are the key properties of ethane;(E)-3-methoxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enal?
ethane;(E)-3-methoxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enal has a molecular weight of 507.83 g/mol, XLogP of 8.72, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-3-methoxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enal is sourced from PubChem (CID 142042070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).