3,7,8-trimethyl-4-(2-methylbut-1-enylsulfanyl)deca-2,4,6-triene

C18H30S — CID 91121113

IUPAC3,7,8-trimethyl-4-(2-methylbut-1-enylsulfanyl)deca-2,4,6-triene
SMILESCC=C(C)C(=CC=C(C)C(C)CC)SC=C(C)CC
InChIInChI=1S/C18H30S/c1-8-14(4)13-19-18(16(6)10-3)12-11-17(7)15(5)9-2/h10-13,15H,8-9H2,1-7H3
InChIKeyQRHDKBKQBUILNT-UHFFFAOYSA-N
MW278.51 g/mol
LogP6.88
Rot. Bonds7

About 3,7,8-trimethyl-4-(2-methylbut-1-enylsulfanyl)deca-2,4,6-triene

3,7,8-trimethyl-4-(2-methylbut-1-enylsulfanyl)deca-2,4,6-triene (PubChem CID 91121113) has the molecular formula C18H30S and a molecular weight of 278.51 g/mol. Its IUPAC name is 3,7,8-trimethyl-4-(2-methylbut-1-enylsulfanyl)deca-2,4,6-triene.

Molecular Properties

Compound Name3,7,8-trimethyl-4-(2-methylbut-1-enylsulfanyl)deca-2,4,6-triene
PubChem CID91121113
Molecular FormulaC18H30S
Molecular Weight278.51 g/mol
Exact Mass278.21
IUPAC Name3,7,8-trimethyl-4-(2-methylbut-1-enylsulfanyl)deca-2,4,6-triene
SMILESCC=C(C)C(=CC=C(C)C(C)CC)SC=C(C)CC
InChIInChI=1S/C18H30S/c1-8-14(4)13-19-18(16(6)10-3)12-11-17(7)15(5)9-2/h10-13,15H,8-9H2,1-7H3
InChIKeyQRHDKBKQBUILNT-UHFFFAOYSA-N
XLogP6.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.51
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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8-(3,7-Dimethyloct-6-enylsulfanyl)-2,6-dimethyloct-2-ene
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2,6-Dimethyl-8-propan-2-ylsulfanyloct-2-ene
CID 14689106
2,6-Dimethyl-8-methylsulfanyloct-2-ene
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(3E)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene
CID 21034835
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CID 57901486
2,2-Di(propan-2-yl)thiopyran
CID 58055878

Frequently Asked Questions

What is the IUPAC name of 3,7,8-trimethyl-4-(2-methylbut-1-enylsulfanyl)deca-2,4,6-triene?
The IUPAC name of 3,7,8-trimethyl-4-(2-methylbut-1-enylsulfanyl)deca-2,4,6-triene (CID 91121113) is 3,7,8-trimethyl-4-(2-methylbut-1-enylsulfanyl)deca-2,4,6-triene.
What is the SMILES notation for 3,7,8-trimethyl-4-(2-methylbut-1-enylsulfanyl)deca-2,4,6-triene?
The canonical SMILES for 3,7,8-trimethyl-4-(2-methylbut-1-enylsulfanyl)deca-2,4,6-triene is CC=C(C)C(=CC=C(C)C(C)CC)SC=C(C)CC.
What is the InChIKey of 3,7,8-trimethyl-4-(2-methylbut-1-enylsulfanyl)deca-2,4,6-triene?
The InChIKey is QRHDKBKQBUILNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30S/c1-8-14(4)13-19-18(16(6)10-3)12-11-17(7)15(5)9-2/h10-13,15H,8-9H2,1-7H3.
What are the key properties of 3,7,8-trimethyl-4-(2-methylbut-1-enylsulfanyl)deca-2,4,6-triene?
3,7,8-trimethyl-4-(2-methylbut-1-enylsulfanyl)deca-2,4,6-triene has a molecular weight of 278.51 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,8-trimethyl-4-(2-methylbut-1-enylsulfanyl)deca-2,4,6-triene is sourced from PubChem (CID 91121113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).