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

C20H36S — CID 144519189

IUPAC(2E,6E)-3,7,11-trimethyl-1-(3-methylbutylsulfanyl)dodeca-2,6,10-triene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCC(C)C
InChIInChI=1S/C20H36S/c1-17(2)9-7-10-19(5)11-8-12-20(6)14-16-21-15-13-18(3)4/h9,11,14,18H,7-8,10,12-13,15-16H2,1-6H3/b19-11+,20-14+
InChIKeyWNQJAJBGLGIWKX-CXBQNDLOSA-N
MW308.58 g/mol
LogP7.18
Rot. Bonds11

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

(2E,6E)-3,7,11-trimethyl-1-(3-methylbutylsulfanyl)dodeca-2,6,10-triene (PubChem CID 144519189) has the molecular formula C20H36S and a molecular weight of 308.58 g/mol. Its IUPAC name is (2E,6E)-3,7,11-trimethyl-1-(3-methylbutylsulfanyl)dodeca-2,6,10-triene.

Molecular Properties

Compound Name(2E,6E)-3,7,11-trimethyl-1-(3-methylbutylsulfanyl)dodeca-2,6,10-triene
PubChem CID144519189
Molecular FormulaC20H36S
Molecular Weight308.58 g/mol
Exact Mass308.25
IUPAC Name(2E,6E)-3,7,11-trimethyl-1-(3-methylbutylsulfanyl)dodeca-2,6,10-triene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCC(C)C
InChIInChI=1S/C20H36S/c1-17(2)9-7-10-19(5)11-8-12-20(6)14-16-21-15-13-18(3)4/h9,11,14,18H,7-8,10,12-13,15-16H2,1-6H3/b19-11+,20-14+
InChIKeyWNQJAJBGLGIWKX-CXBQNDLOSA-N
XLogP7.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.58
LogP ≤ 57.18
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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Related Compounds

(2E,6E)-1-(2-bromoethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
CID 71498387
(6E,10E,14E)-2,6,10,15,18-pentamethylnonadeca-2,6,10,14-tetraene
CID 58369783
1-chloro-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-one
CID 21189503
4-[[(1S)-1-carboxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 130368696
(2E,6E)-1-(2-ethylsulfonylethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
CID 88970906
(6E,10E,14E)-2,6,10,14,17-pentamethyloctadeca-2,6,10,14-tetraene
CID 140685405
(2S)-2-[(2-methoxy-2-oxoacetyl)amino]-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutanoic acid
CID 130368670
(2R)-2-azaniumyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate
CID 46926172
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-3,7,11-trimethyl-1-(3-methylbutylsulfanyl)dodeca-2,6,10-triene?
The IUPAC name of (2E,6E)-3,7,11-trimethyl-1-(3-methylbutylsulfanyl)dodeca-2,6,10-triene (CID 144519189) is (2E,6E)-3,7,11-trimethyl-1-(3-methylbutylsulfanyl)dodeca-2,6,10-triene.
What is the SMILES notation for (2E,6E)-3,7,11-trimethyl-1-(3-methylbutylsulfanyl)dodeca-2,6,10-triene?
The canonical SMILES for (2E,6E)-3,7,11-trimethyl-1-(3-methylbutylsulfanyl)dodeca-2,6,10-triene is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCCC(C)C.
What is the InChIKey of (2E,6E)-3,7,11-trimethyl-1-(3-methylbutylsulfanyl)dodeca-2,6,10-triene?
The InChIKey is WNQJAJBGLGIWKX-CXBQNDLOSA-N. The full InChI is InChI=1S/C20H36S/c1-17(2)9-7-10-19(5)11-8-12-20(6)14-16-21-15-13-18(3)4/h9,11,14,18H,7-8,10,12-13,15-16H2,1-6H3/b19-11+,20-14+.
What are the key properties of (2E,6E)-3,7,11-trimethyl-1-(3-methylbutylsulfanyl)dodeca-2,6,10-triene?
(2E,6E)-3,7,11-trimethyl-1-(3-methylbutylsulfanyl)dodeca-2,6,10-triene has a molecular weight of 308.58 g/mol, XLogP of 7.18, 11 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-(3-methylbutylsulfanyl)dodeca-2,6,10-triene is sourced from PubChem (CID 144519189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).