2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-1-ol

C19H34OS — CID 71498464

IUPAC2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-1-ol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC(C)(C)CO
InChIInChI=1S/C19H34OS/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-21-19(5,6)15-20/h9,11,13,20H,7-8,10,12,14-15H2,1-6H3/b17-11+,18-13+
InChIKeyBMFFGHJNOJGRSF-OUBUNXTGSA-N
MW310.55 g/mol
LogP5.91
Rot. Bonds10

About 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-1-ol

2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-1-ol (PubChem CID 71498464) has the molecular formula C19H34OS and a molecular weight of 310.55 g/mol. Its IUPAC name is 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-1-ol
PubChem CID71498464
Molecular FormulaC19H34OS
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-1-ol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC(C)(C)CO
InChIInChI=1S/C19H34OS/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-21-19(5,6)15-20/h9,11,13,20H,7-8,10,12,14-15H2,1-6H3/b17-11+,18-13+
InChIKeyBMFFGHJNOJGRSF-OUBUNXTGSA-N
XLogP5.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-1-ol?
The IUPAC name of 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-1-ol (CID 71498464) is 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-1-ol.
What is the SMILES notation for 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-1-ol?
The canonical SMILES for 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-1-ol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC(C)(C)CO.
What is the InChIKey of 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-1-ol?
The InChIKey is BMFFGHJNOJGRSF-OUBUNXTGSA-N. The full InChI is InChI=1S/C19H34OS/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-21-19(5,6)15-20/h9,11,13,20H,7-8,10,12,14-15H2,1-6H3/b17-11+,18-13+.
What are the key properties of 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-1-ol?
2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-1-ol has a molecular weight of 310.55 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-1-ol is sourced from PubChem (CID 71498464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).