3,3,7-trimethyl-1-[2-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylethoxy]octane

C28H56OS2 — CID 155002047

IUPAC3,3,7-trimethyl-1-[2-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylethoxy]octane
SMILESC=C(CCC)CC(C)(C)SC(C)CC(C)(C)SCCOCCC(C)(C)CCCC(C)C
InChIInChI=1S/C28H56OS2/c1-12-14-24(4)21-28(10,11)31-25(5)22-27(8,9)30-20-19-29-18-17-26(6,7)16-13-15-23(2)3/h23,25H,4,12-22H2,1-3,5-11H3
InChIKeyITUMLVHRWJGKNP-UHFFFAOYSA-N
MW472.89 g/mol
LogP9.79
Rot. Bonds19

About 3,3,7-trimethyl-1-[2-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylethoxy]octane

3,3,7-trimethyl-1-[2-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylethoxy]octane (PubChem CID 155002047) has the molecular formula C28H56OS2 and a molecular weight of 472.89 g/mol. Its IUPAC name is 3,3,7-trimethyl-1-[2-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylethoxy]octane.

Molecular Properties

Compound Name3,3,7-trimethyl-1-[2-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylethoxy]octane
PubChem CID155002047
Molecular FormulaC28H56OS2
Molecular Weight472.89 g/mol
Exact Mass472.38
IUPAC Name3,3,7-trimethyl-1-[2-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylethoxy]octane
SMILESC=C(CCC)CC(C)(C)SC(C)CC(C)(C)SCCOCCC(C)(C)CCCC(C)C
InChIInChI=1S/C28H56OS2/c1-12-14-24(4)21-28(10,11)31-25(5)22-27(8,9)30-20-19-29-18-17-26(6,7)16-13-15-23(2)3/h23,25H,4,12-22H2,1-3,5-11H3
InChIKeyITUMLVHRWJGKNP-UHFFFAOYSA-N
XLogP9.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.89
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,3,7-trimethyl-1-[2-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylethoxy]octane?
The IUPAC name of 3,3,7-trimethyl-1-[2-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylethoxy]octane (CID 155002047) is 3,3,7-trimethyl-1-[2-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylethoxy]octane.
What is the SMILES notation for 3,3,7-trimethyl-1-[2-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylethoxy]octane?
The canonical SMILES for 3,3,7-trimethyl-1-[2-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylethoxy]octane is C=C(CCC)CC(C)(C)SC(C)CC(C)(C)SCCOCCC(C)(C)CCCC(C)C.
What is the InChIKey of 3,3,7-trimethyl-1-[2-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylethoxy]octane?
The InChIKey is ITUMLVHRWJGKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56OS2/c1-12-14-24(4)21-28(10,11)31-25(5)22-27(8,9)30-20-19-29-18-17-26(6,7)16-13-15-23(2)3/h23,25H,4,12-22H2,1-3,5-11H3.
What are the key properties of 3,3,7-trimethyl-1-[2-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylethoxy]octane?
3,3,7-trimethyl-1-[2-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylethoxy]octane has a molecular weight of 472.89 g/mol, XLogP of 9.79, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trimethyl-1-[2-[2-methyl-4-(2-methyl-4-methylideneheptan-2-yl)sulfanylpentan-2-yl]sulfanylethoxy]octane is sourced from PubChem (CID 155002047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).