1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-one

C18H30OS — CID 20666080

IUPAC1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-one
SMILESCC(=O)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H30OS/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-20-14-18(5)19/h8,10,12H,6-7,9,11,13-14H2,1-5H3/b16-10+,17-12+
InChIKeyQELUSADXNOGQDY-JTCWOHKRSA-N
MW294.50 g/mol
LogP5.73
Rot. Bonds10

About 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-one

1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-one (PubChem CID 20666080) has the molecular formula C18H30OS and a molecular weight of 294.50 g/mol. Its IUPAC name is 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-one.

Molecular Properties

Compound Name1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-one
PubChem CID20666080
Molecular FormulaC18H30OS
Molecular Weight294.50 g/mol
Exact Mass294.20
IUPAC Name1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-one
SMILESCC(=O)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H30OS/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-20-14-18(5)19/h8,10,12H,6-7,9,11,13-14H2,1-5H3/b16-10+,17-12+
InChIKeyQELUSADXNOGQDY-JTCWOHKRSA-N
XLogP5.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.50
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-one?
The IUPAC name of 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-one (CID 20666080) is 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-one.
What is the SMILES notation for 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-one?
The canonical SMILES for 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-one is CC(=O)CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-one?
The InChIKey is QELUSADXNOGQDY-JTCWOHKRSA-N. The full InChI is InChI=1S/C18H30OS/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-20-14-18(5)19/h8,10,12H,6-7,9,11,13-14H2,1-5H3/b16-10+,17-12+.
What are the key properties of 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-one?
1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-one has a molecular weight of 294.50 g/mol, XLogP of 5.73, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropan-2-one is sourced from PubChem (CID 20666080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).