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

C19H36OS — CID 142816871

IUPACethane;(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene
SMILESC=COCCCCSC/C=C/C(C)CCC/C=C\C.CC
InChIInChI=1S/C17H30OS.C2H6/c1-4-6-7-8-12-17(3)13-11-16-19-15-10-9-14-18-5-2;1-2/h4-6,11,13,17H,2,7-10,12,14-16H2,1,3H3;1-2H3/b6-4-,13-11+;
InChIKeyIDIYOVUXKZKWEB-MPRZCWPVSA-N
MW312.56 g/mol
LogP6.62
Rot. Bonds13

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

ethane;(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene (PubChem CID 142816871) has the molecular formula C19H36OS and a molecular weight of 312.56 g/mol. Its IUPAC name is ethane;(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene.

Molecular Properties

Compound Nameethane;(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene
PubChem CID142816871
Molecular FormulaC19H36OS
Molecular Weight312.56 g/mol
Exact Mass312.25
IUPAC Nameethane;(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene
SMILESC=COCCCCSC/C=C/C(C)CCC/C=C\C.CC
InChIInChI=1S/C17H30OS.C2H6/c1-4-6-7-8-12-17(3)13-11-16-19-15-10-9-14-18-5-2;1-2/h4-6,11,13,17H,2,7-10,12,14-16H2,1,3H3;1-2H3/b6-4-,13-11+;
InChIKeyIDIYOVUXKZKWEB-MPRZCWPVSA-N
XLogP6.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.56
LogP ≤ 56.62
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

(3S,4R)-3-hept-2-enyl-4-(hexoxymethyl)thiolane
CID 57240776
9-(1-Butylsulfanylethenyl)-13-ethoxytrideca-2,5,10-triene
CID 91222547
2-[3-(3-Ethoxy-2-methylbut-3-enyl)sulfanylbut-3-en-2-yl]-5-(2-methylpropyl)cyclohexa-1,3-diene
CID 91234719
(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)-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
(5Z)-2,8,9-tri(propan-2-yl)-4,7,8,9-tetrahydro-1,3-oxathionine
CID 176871504
(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene
CID 142816872

Frequently Asked Questions

What is the IUPAC name of ethane;(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene?
The IUPAC name of ethane;(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene (CID 142816871) is ethane;(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene.
What is the SMILES notation for ethane;(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene?
The canonical SMILES for ethane;(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene is C=COCCCCSC/C=C/C(C)CCC/C=C\C.CC.
What is the InChIKey of ethane;(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene?
The InChIKey is IDIYOVUXKZKWEB-MPRZCWPVSA-N. The full InChI is InChI=1S/C17H30OS.C2H6/c1-4-6-7-8-12-17(3)13-11-16-19-15-10-9-14-18-5-2;1-2/h4-6,11,13,17H,2,7-10,12,14-16H2,1,3H3;1-2H3/b6-4-,13-11+;.
What are the key properties of ethane;(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene?
ethane;(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene has a molecular weight of 312.56 g/mol, XLogP of 6.62, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene is sourced from PubChem (CID 142816871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).