(2Z,4E,6Z)-4-(1-ethylsulfanyl-3,3-dimethylbutan-2-yl)octa-2,4,6-triene

C16H28S — CID 167166920

IUPAC(2Z,4E,6Z)-4-(1-ethylsulfanyl-3,3-dimethylbutan-2-yl)octa-2,4,6-triene
SMILESC/C=C\C=C(/C=C\C)C(CSCC)C(C)(C)C
InChIInChI=1S/C16H28S/c1-7-10-12-14(11-8-2)15(13-17-9-3)16(4,5)6/h7-8,10-12,15H,9,13H2,1-6H3/b10-7-,11-8-,14-12+
InChIKeyGOFQPYXKTAIVET-KPXPOWFASA-N
MW252.47 g/mol
LogP5.48
Rot. Bonds6

About (2Z,4E,6Z)-4-(1-ethylsulfanyl-3,3-dimethylbutan-2-yl)octa-2,4,6-triene

(2Z,4E,6Z)-4-(1-ethylsulfanyl-3,3-dimethylbutan-2-yl)octa-2,4,6-triene (PubChem CID 167166920) has the molecular formula C16H28S and a molecular weight of 252.47 g/mol. Its IUPAC name is (2Z,4E,6Z)-4-(1-ethylsulfanyl-3,3-dimethylbutan-2-yl)octa-2,4,6-triene.

Molecular Properties

Compound Name(2Z,4E,6Z)-4-(1-ethylsulfanyl-3,3-dimethylbutan-2-yl)octa-2,4,6-triene
PubChem CID167166920
Molecular FormulaC16H28S
Molecular Weight252.47 g/mol
Exact Mass252.19
IUPAC Name(2Z,4E,6Z)-4-(1-ethylsulfanyl-3,3-dimethylbutan-2-yl)octa-2,4,6-triene
SMILESC/C=C\C=C(/C=C\C)C(CSCC)C(C)(C)C
InChIInChI=1S/C16H28S/c1-7-10-12-14(11-8-2)15(13-17-9-3)16(4,5)6/h7-8,10-12,15H,9,13H2,1-6H3/b10-7-,11-8-,14-12+
InChIKeyGOFQPYXKTAIVET-KPXPOWFASA-N
XLogP5.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.47
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2Z,4E,6Z)-4-(1-ethylsulfanyl-3,3-dimethylbutan-2-yl)octa-2,4,6-triene with MolForge

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Related Compounds

methane;(2Z,4E,7E,8Z)-6-methyl-5-[(Z)-prop-1-enyl]-7-prop-2-enylideneundeca-2,4,8-triene
CID 143782446
(2Z,4E,6Z)-4-(3-methylpentan-2-yloxy)octa-2,4,6-triene
CID 143462641
ethane;(2Z,4E,6Z)-4-(3-methylpentan-2-yloxy)octa-2,4,6-triene
CID 143462640
(2E,4Z)-5-[(Z)-prop-1-enyl]-6-propylnona-2,4-dienenitrile
CID 130216561
(Z)-5-ethyl-4-ethylidenehept-2-ene
CID 58547926
(5E,7Z)-4,4-dimethyl-5-[(Z)-prop-1-enyl]nona-5,7-diene-2-thiol
CID 134354782
ethane;(6Z,8Z)-5-methyl-6-[(Z)-prop-1-enyl]deca-6,8-dienamide
CID 143222339
(2Z,4E)-4-(3,3-dimethylbutan-2-yl)-7-methylsulfanylhepta-2,4-diene
CID 143682674
[(5E,7Z)-4-tert-butyl-7,8-difluoro-2-methyl-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-yl]phosphane
CID 143948641
(1Z,3Z,5Z)-3-propan-2-ylhepta-1,3,5-trien-1-amine
CID 126626487
4-ethylsulfanyl-2,3-dimethylbutan-1-ol
CID 142075292
(2Z,4E,6Z)-4-methylsulfanylocta-2,4,6-triene
CID 126714588

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6Z)-4-(1-ethylsulfanyl-3,3-dimethylbutan-2-yl)octa-2,4,6-triene?
The IUPAC name of (2Z,4E,6Z)-4-(1-ethylsulfanyl-3,3-dimethylbutan-2-yl)octa-2,4,6-triene (CID 167166920) is (2Z,4E,6Z)-4-(1-ethylsulfanyl-3,3-dimethylbutan-2-yl)octa-2,4,6-triene.
What is the SMILES notation for (2Z,4E,6Z)-4-(1-ethylsulfanyl-3,3-dimethylbutan-2-yl)octa-2,4,6-triene?
The canonical SMILES for (2Z,4E,6Z)-4-(1-ethylsulfanyl-3,3-dimethylbutan-2-yl)octa-2,4,6-triene is C/C=C\C=C(/C=C\C)C(CSCC)C(C)(C)C.
What is the InChIKey of (2Z,4E,6Z)-4-(1-ethylsulfanyl-3,3-dimethylbutan-2-yl)octa-2,4,6-triene?
The InChIKey is GOFQPYXKTAIVET-KPXPOWFASA-N. The full InChI is InChI=1S/C16H28S/c1-7-10-12-14(11-8-2)15(13-17-9-3)16(4,5)6/h7-8,10-12,15H,9,13H2,1-6H3/b10-7-,11-8-,14-12+.
What are the key properties of (2Z,4E,6Z)-4-(1-ethylsulfanyl-3,3-dimethylbutan-2-yl)octa-2,4,6-triene?
(2Z,4E,6Z)-4-(1-ethylsulfanyl-3,3-dimethylbutan-2-yl)octa-2,4,6-triene has a molecular weight of 252.47 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6Z)-4-(1-ethylsulfanyl-3,3-dimethylbutan-2-yl)octa-2,4,6-triene is sourced from PubChem (CID 167166920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).