(2E,6E)-3,7,11-trimethyl-1-propan-2-ylsulfanyldodeca-2,6,10-triene

C18H32S — CID 71498424

IUPAC(2E,6E)-3,7,11-trimethyl-1-propan-2-ylsulfanyldodeca-2,6,10-triene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC(C)C
InChIInChI=1S/C18H32S/c1-15(2)9-7-10-17(5)11-8-12-18(6)13-14-19-16(3)4/h9,11,13,16H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+
InChIKeyGJJMHHPUOXKXLF-OUBUNXTGSA-N
MW280.52 g/mol
LogP6.55
Rot. Bonds9

About (2E,6E)-3,7,11-trimethyl-1-propan-2-ylsulfanyldodeca-2,6,10-triene

(2E,6E)-3,7,11-trimethyl-1-propan-2-ylsulfanyldodeca-2,6,10-triene (PubChem CID 71498424) has the molecular formula C18H32S and a molecular weight of 280.52 g/mol. Its IUPAC name is (2E,6E)-3,7,11-trimethyl-1-propan-2-ylsulfanyldodeca-2,6,10-triene.

Molecular Properties

Compound Name(2E,6E)-3,7,11-trimethyl-1-propan-2-ylsulfanyldodeca-2,6,10-triene
PubChem CID71498424
Molecular FormulaC18H32S
Molecular Weight280.52 g/mol
Exact Mass280.22
IUPAC Name(2E,6E)-3,7,11-trimethyl-1-propan-2-ylsulfanyldodeca-2,6,10-triene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSC(C)C
InChIInChI=1S/C18H32S/c1-15(2)9-7-10-17(5)11-8-12-18(6)13-14-19-16(3)4/h9,11,13,16H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+
InChIKeyGJJMHHPUOXKXLF-OUBUNXTGSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.52
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2E,6E)-3,7,11-trimethyl-1-propan-2-ylsulfanyldodeca-2,6,10-triene?
The IUPAC name of (2E,6E)-3,7,11-trimethyl-1-propan-2-ylsulfanyldodeca-2,6,10-triene (CID 71498424) is (2E,6E)-3,7,11-trimethyl-1-propan-2-ylsulfanyldodeca-2,6,10-triene.
What is the SMILES notation for (2E,6E)-3,7,11-trimethyl-1-propan-2-ylsulfanyldodeca-2,6,10-triene?
The canonical SMILES for (2E,6E)-3,7,11-trimethyl-1-propan-2-ylsulfanyldodeca-2,6,10-triene is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC(C)C.
What is the InChIKey of (2E,6E)-3,7,11-trimethyl-1-propan-2-ylsulfanyldodeca-2,6,10-triene?
The InChIKey is GJJMHHPUOXKXLF-OUBUNXTGSA-N. The full InChI is InChI=1S/C18H32S/c1-15(2)9-7-10-17(5)11-8-12-18(6)13-14-19-16(3)4/h9,11,13,16H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+.
What are the key properties of (2E,6E)-3,7,11-trimethyl-1-propan-2-ylsulfanyldodeca-2,6,10-triene?
(2E,6E)-3,7,11-trimethyl-1-propan-2-ylsulfanyldodeca-2,6,10-triene has a molecular weight of 280.52 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-3,7,11-trimethyl-1-propan-2-ylsulfanyldodeca-2,6,10-triene is sourced from PubChem (CID 71498424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).