3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol

C16H28OS — CID 71397781

IUPAC3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol
SMILESCSC(CC=C(C)CCC=C(C)C)C(C)=CCO
InChIInChI=1S/C16H28OS/c1-13(2)7-6-8-14(3)9-10-16(18-5)15(4)11-12-17/h7,9,11,16-17H,6,8,10,12H2,1-5H3
InChIKeyPKHPYHKDLLPROT-UHFFFAOYSA-N
MW268.47 g/mol
LogP4.74
Rot. Bonds8

About 3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol

3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol (PubChem CID 71397781) has the molecular formula C16H28OS and a molecular weight of 268.47 g/mol. Its IUPAC name is 3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol.

Molecular Properties

Compound Name3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol
PubChem CID71397781
Molecular FormulaC16H28OS
Molecular Weight268.47 g/mol
Exact Mass268.19
IUPAC Name3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol
SMILESCSC(CC=C(C)CCC=C(C)C)C(C)=CCO
InChIInChI=1S/C16H28OS/c1-13(2)7-6-8-14(3)9-10-16(18-5)15(4)11-12-17/h7,9,11,16-17H,6,8,10,12H2,1-5H3
InChIKeyPKHPYHKDLLPROT-UHFFFAOYSA-N
XLogP4.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 54.74
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 3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol?
The IUPAC name of 3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol (CID 71397781) is 3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol.
What is the SMILES notation for 3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol?
The canonical SMILES for 3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol is CSC(CC=C(C)CCC=C(C)C)C(C)=CCO.
What is the InChIKey of 3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol?
The InChIKey is PKHPYHKDLLPROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28OS/c1-13(2)7-6-8-14(3)9-10-16(18-5)15(4)11-12-17/h7,9,11,16-17H,6,8,10,12H2,1-5H3.
What are the key properties of 3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol?
3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol has a molecular weight of 268.47 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trimethyl-4-methylsulfanyldodeca-2,6,10-trien-1-ol is sourced from PubChem (CID 71397781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).