(3E,5Z)-1-dodecylsulfanyl-3-methylocta-3,5-dien-2-one

C21H38OS — CID 89331341

IUPAC(3E,5Z)-1-dodecylsulfanyl-3-methylocta-3,5-dien-2-one
SMILESCC/C=C\C=C(/C)C(=O)CSCCCCCCCCCCCC
InChIInChI=1S/C21H38OS/c1-4-6-8-9-10-11-12-13-14-16-18-23-19-21(22)20(3)17-15-7-5-2/h7,15,17H,4-6,8-14,16,18-19H2,1-3H3/b15-7-,20-17+
InChIKeyFIUKIYWUVNJIQL-JHAIZMKWSA-N
MW338.60 g/mol
LogP7.12
Rot. Bonds16

About (3E,5Z)-1-dodecylsulfanyl-3-methylocta-3,5-dien-2-one

(3E,5Z)-1-dodecylsulfanyl-3-methylocta-3,5-dien-2-one (PubChem CID 89331341) has the molecular formula C21H38OS and a molecular weight of 338.60 g/mol. Its IUPAC name is (3E,5Z)-1-dodecylsulfanyl-3-methylocta-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5Z)-1-dodecylsulfanyl-3-methylocta-3,5-dien-2-one
PubChem CID89331341
Molecular FormulaC21H38OS
Molecular Weight338.60 g/mol
Exact Mass338.26
IUPAC Name(3E,5Z)-1-dodecylsulfanyl-3-methylocta-3,5-dien-2-one
SMILESCC/C=C\C=C(/C)C(=O)CSCCCCCCCCCCCC
InChIInChI=1S/C21H38OS/c1-4-6-8-9-10-11-12-13-14-16-18-23-19-21(22)20(3)17-15-7-5-2/h7,15,17H,4-6,8-14,16,18-19H2,1-3H3/b15-7-,20-17+
InChIKeyFIUKIYWUVNJIQL-JHAIZMKWSA-N
XLogP7.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.60
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-1-dodecylsulfanyl-3-methylocta-3,5-dien-2-one?
The IUPAC name of (3E,5Z)-1-dodecylsulfanyl-3-methylocta-3,5-dien-2-one (CID 89331341) is (3E,5Z)-1-dodecylsulfanyl-3-methylocta-3,5-dien-2-one.
What is the SMILES notation for (3E,5Z)-1-dodecylsulfanyl-3-methylocta-3,5-dien-2-one?
The canonical SMILES for (3E,5Z)-1-dodecylsulfanyl-3-methylocta-3,5-dien-2-one is CC/C=C\C=C(/C)C(=O)CSCCCCCCCCCCCC.
What is the InChIKey of (3E,5Z)-1-dodecylsulfanyl-3-methylocta-3,5-dien-2-one?
The InChIKey is FIUKIYWUVNJIQL-JHAIZMKWSA-N. The full InChI is InChI=1S/C21H38OS/c1-4-6-8-9-10-11-12-13-14-16-18-23-19-21(22)20(3)17-15-7-5-2/h7,15,17H,4-6,8-14,16,18-19H2,1-3H3/b15-7-,20-17+.
What are the key properties of (3E,5Z)-1-dodecylsulfanyl-3-methylocta-3,5-dien-2-one?
(3E,5Z)-1-dodecylsulfanyl-3-methylocta-3,5-dien-2-one has a molecular weight of 338.60 g/mol, XLogP of 7.12, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-1-dodecylsulfanyl-3-methylocta-3,5-dien-2-one is sourced from PubChem (CID 89331341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).