(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene

C17H30OS — CID 142816872

IUPAC(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene
SMILESC=COCCCCSC/C=C/C(C)CCC/C=C\C
InChIInChI=1S/C17H30OS/c1-4-6-7-8-12-17(3)13-11-16-19-15-10-9-14-18-5-2/h4-6,11,13,17H,2,7-10,12,14-16H2,1,3H3/b6-4-,13-11+
InChIKeyHNYFJXIFWOMMDT-FJZQHTSQSA-N
MW282.49 g/mol
LogP5.60
Rot. Bonds13

About (2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene

(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene (PubChem CID 142816872) has the molecular formula C17H30OS and a molecular weight of 282.49 g/mol. Its IUPAC name is (2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene.

Molecular Properties

Compound Name(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene
PubChem CID142816872
Molecular FormulaC17H30OS
Molecular Weight282.49 g/mol
Exact Mass282.20
IUPAC Name(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene
SMILESC=COCCCCSC/C=C/C(C)CCC/C=C\C
InChIInChI=1S/C17H30OS/c1-4-6-7-8-12-17(3)13-11-16-19-15-10-9-14-18-5-2/h4-6,11,13,17H,2,7-10,12,14-16H2,1,3H3/b6-4-,13-11+
InChIKeyHNYFJXIFWOMMDT-FJZQHTSQSA-N
XLogP5.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.49
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9-(1-Butylsulfanylethenyl)-13-ethoxytrideca-2,5,10-triene
CID 91222547
5-(2-ethoxyethyl)-5-methyl-2-propan-2-yl-2H-thiophene
CID 123140848
ethane;(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene
CID 142816871
7-(1-Butylsulfanylethoxy)-5,6-dimethylhept-3-ene
CID 145634551
(6E)-2,9,10-tri(propan-2-yl)-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357432
(6E)-8-methyl-2,9,10-tri(propan-2-yl)-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357468
(6E)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357582
(6Z)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 170357667
(7Z)-2-methyl-10,11-di(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene
CID 170357844
(6Z)-10-methyl-2,11-di(propan-2-yl)-1-oxa-3-thiacycloundec-6-ene
CID 170357998
(6Z)-2,9,10-tri(propan-2-yl)-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
CID 176871442
(7Z)-2,10,11-tri(propan-2-yl)-1-oxa-3-thiacycloundec-7-ene
CID 176871476

Frequently Asked Questions

What is the IUPAC name of (2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene?
The IUPAC name of (2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene (CID 142816872) is (2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene.
What is the SMILES notation for (2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene?
The canonical SMILES for (2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene is C=COCCCCSC/C=C/C(C)CCC/C=C\C.
What is the InChIKey of (2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene?
The InChIKey is HNYFJXIFWOMMDT-FJZQHTSQSA-N. The full InChI is InChI=1S/C17H30OS/c1-4-6-7-8-12-17(3)13-11-16-19-15-10-9-14-18-5-2/h4-6,11,13,17H,2,7-10,12,14-16H2,1,3H3/b6-4-,13-11+.
What are the key properties of (2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene?
(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene has a molecular weight of 282.49 g/mol, XLogP of 5.60, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene is sourced from PubChem (CID 142816872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).