(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienethial

C15H24S — CID 6481138

IUPAC(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienethial
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C=S
InChIInChI=1S/C15H24S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+
InChIKeyJHQDMBMARDTEBF-YFVJMOTDSA-N
MW236.42 g/mol
LogP5.41
Rot. Bonds7

About (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienethial

(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienethial (PubChem CID 6481138) has the molecular formula C15H24S and a molecular weight of 236.42 g/mol. Its IUPAC name is (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienethial.

Molecular Properties

Compound Name(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienethial
PubChem CID6481138
Molecular FormulaC15H24S
Molecular Weight236.42 g/mol
Exact Mass236.16
IUPAC Name(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienethial
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C=S
InChIInChI=1S/C15H24S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+
InChIKeyJHQDMBMARDTEBF-YFVJMOTDSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500236.42
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienethial?
The IUPAC name of (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienethial (CID 6481138) is (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienethial.
What is the SMILES notation for (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienethial?
The canonical SMILES for (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienethial is CC(C)=CCC/C(C)=C/CC/C(C)=C/C=S.
What is the InChIKey of (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienethial?
The InChIKey is JHQDMBMARDTEBF-YFVJMOTDSA-N. The full InChI is InChI=1S/C15H24S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11-12H,5-6,8,10H2,1-4H3/b14-9+,15-11+.
What are the key properties of (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienethial?
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienethial has a molecular weight of 236.42 g/mol, XLogP of 5.41, 7 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-trimethyldodeca-2,6,10-trienethial is sourced from PubChem (CID 6481138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).