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

C18H32S — CID 71498425

IUPAC(2E,6E)-3,7,11-trimethyl-1-propylsulfanyldodeca-2,6,10-triene
SMILESCCCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H32S/c1-6-14-19-15-13-18(5)12-8-11-17(4)10-7-9-16(2)3/h9,11,13H,6-8,10,12,14-15H2,1-5H3/b17-11+,18-13+
InChIKeyPUVDQJVRSQNDGW-OUBUNXTGSA-N
MW280.52 g/mol
LogP6.55
Rot. Bonds10

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

(2E,6E)-3,7,11-trimethyl-1-propylsulfanyldodeca-2,6,10-triene (PubChem CID 71498425) 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-propylsulfanyldodeca-2,6,10-triene.

Molecular Properties

Compound Name(2E,6E)-3,7,11-trimethyl-1-propylsulfanyldodeca-2,6,10-triene
PubChem CID71498425
Molecular FormulaC18H32S
Molecular Weight280.52 g/mol
Exact Mass280.22
IUPAC Name(2E,6E)-3,7,11-trimethyl-1-propylsulfanyldodeca-2,6,10-triene
SMILESCCCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H32S/c1-6-14-19-15-13-18(5)12-8-11-17(4)10-7-9-16(2)3/h9,11,13H,6-8,10,12,14-15H2,1-5H3/b17-11+,18-13+
InChIKeyPUVDQJVRSQNDGW-OUBUNXTGSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
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': '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 (2E,6E)-3,7,11-trimethyl-1-propylsulfanyldodeca-2,6,10-triene?
The IUPAC name of (2E,6E)-3,7,11-trimethyl-1-propylsulfanyldodeca-2,6,10-triene (CID 71498425) is (2E,6E)-3,7,11-trimethyl-1-propylsulfanyldodeca-2,6,10-triene.
What is the SMILES notation for (2E,6E)-3,7,11-trimethyl-1-propylsulfanyldodeca-2,6,10-triene?
The canonical SMILES for (2E,6E)-3,7,11-trimethyl-1-propylsulfanyldodeca-2,6,10-triene is CCCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of (2E,6E)-3,7,11-trimethyl-1-propylsulfanyldodeca-2,6,10-triene?
The InChIKey is PUVDQJVRSQNDGW-OUBUNXTGSA-N. The full InChI is InChI=1S/C18H32S/c1-6-14-19-15-13-18(5)12-8-11-17(4)10-7-9-16(2)3/h9,11,13H,6-8,10,12,14-15H2,1-5H3/b17-11+,18-13+.
What are the key properties of (2E,6E)-3,7,11-trimethyl-1-propylsulfanyldodeca-2,6,10-triene?
(2E,6E)-3,7,11-trimethyl-1-propylsulfanyldodeca-2,6,10-triene has a molecular weight of 280.52 g/mol, XLogP of 6.55, 10 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-propylsulfanyldodeca-2,6,10-triene is sourced from PubChem (CID 71498425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).