12-methoxy-2-methyl-1-(5-methyl-4-methylidenehexyl)sulfanyldodecane

C22H44OS — CID 170226930

IUPAC12-methoxy-2-methyl-1-(5-methyl-4-methylidenehexyl)sulfanyldodecane
SMILESC=C(CCCSCC(C)CCCCCCCCCCOC)C(C)C
InChIInChI=1S/C22H44OS/c1-20(2)22(4)16-14-18-24-19-21(3)15-12-10-8-6-7-9-11-13-17-23-5/h20-21H,4,6-19H2,1-3,5H3
InChIKeyCRIBWLOGMIOWKH-UHFFFAOYSA-N
MW356.66 g/mol
LogP7.51
Rot. Bonds18

About 12-methoxy-2-methyl-1-(5-methyl-4-methylidenehexyl)sulfanyldodecane

12-methoxy-2-methyl-1-(5-methyl-4-methylidenehexyl)sulfanyldodecane (PubChem CID 170226930) has the molecular formula C22H44OS and a molecular weight of 356.66 g/mol. Its IUPAC name is 12-methoxy-2-methyl-1-(5-methyl-4-methylidenehexyl)sulfanyldodecane.

Molecular Properties

Compound Name12-methoxy-2-methyl-1-(5-methyl-4-methylidenehexyl)sulfanyldodecane
PubChem CID170226930
Molecular FormulaC22H44OS
Molecular Weight356.66 g/mol
Exact Mass356.31
IUPAC Name12-methoxy-2-methyl-1-(5-methyl-4-methylidenehexyl)sulfanyldodecane
SMILESC=C(CCCSCC(C)CCCCCCCCCCOC)C(C)C
InChIInChI=1S/C22H44OS/c1-20(2)22(4)16-14-18-24-19-21(3)15-12-10-8-6-7-9-11-13-17-23-5/h20-21H,4,6-19H2,1-3,5H3
InChIKeyCRIBWLOGMIOWKH-UHFFFAOYSA-N
XLogP7.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.66
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-methoxy-2-methyl-1-(5-methyl-4-methylidenehexyl)sulfanyldodecane?
The IUPAC name of 12-methoxy-2-methyl-1-(5-methyl-4-methylidenehexyl)sulfanyldodecane (CID 170226930) is 12-methoxy-2-methyl-1-(5-methyl-4-methylidenehexyl)sulfanyldodecane.
What is the SMILES notation for 12-methoxy-2-methyl-1-(5-methyl-4-methylidenehexyl)sulfanyldodecane?
The canonical SMILES for 12-methoxy-2-methyl-1-(5-methyl-4-methylidenehexyl)sulfanyldodecane is C=C(CCCSCC(C)CCCCCCCCCCOC)C(C)C.
What is the InChIKey of 12-methoxy-2-methyl-1-(5-methyl-4-methylidenehexyl)sulfanyldodecane?
The InChIKey is CRIBWLOGMIOWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44OS/c1-20(2)22(4)16-14-18-24-19-21(3)15-12-10-8-6-7-9-11-13-17-23-5/h20-21H,4,6-19H2,1-3,5H3.
What are the key properties of 12-methoxy-2-methyl-1-(5-methyl-4-methylidenehexyl)sulfanyldodecane?
12-methoxy-2-methyl-1-(5-methyl-4-methylidenehexyl)sulfanyldodecane has a molecular weight of 356.66 g/mol, XLogP of 7.51, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-2-methyl-1-(5-methyl-4-methylidenehexyl)sulfanyldodecane is sourced from PubChem (CID 170226930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).