ethane;18-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyoctadecane-1-thiol

C29H60OS — CID 142260193

IUPACethane;18-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyoctadecane-1-thiol
SMILESC/C=C(\C=C/CC)OCCCCCCCCCCCCCCCCCCS.CC.CC
InChIInChI=1S/C25H48OS.2C2H6/c1-3-5-22-25(4-2)26-23-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-24-27;2*1-2/h4-5,22,27H,3,6-21,23-24H2,1-2H3;2*1-2H3/b22-5-,25-4+;;
InChIKeyHLDFEFFQNMOTBZ-FLRPKLOISA-N
MW456.87 g/mol
LogP11.10
Rot. Bonds21

About ethane;18-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyoctadecane-1-thiol

ethane;18-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyoctadecane-1-thiol (PubChem CID 142260193) has the molecular formula C29H60OS and a molecular weight of 456.87 g/mol. Its IUPAC name is ethane;18-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyoctadecane-1-thiol.

Molecular Properties

Compound Nameethane;18-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyoctadecane-1-thiol
PubChem CID142260193
Molecular FormulaC29H60OS
Molecular Weight456.87 g/mol
Exact Mass456.44
IUPAC Nameethane;18-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyoctadecane-1-thiol
SMILESC/C=C(\C=C/CC)OCCCCCCCCCCCCCCCCCCS.CC.CC
InChIInChI=1S/C25H48OS.2C2H6/c1-3-5-22-25(4-2)26-23-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-24-27;2*1-2/h4-5,22,27H,3,6-21,23-24H2,1-2H3;2*1-2H3/b22-5-,25-4+;;
InChIKeyHLDFEFFQNMOTBZ-FLRPKLOISA-N
XLogP11.10
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.87
LogP ≤ 511.10
H-Bond Donors ≤ 51
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(4Z,6Z)-6-methylsulfanyltetradeca-1,4,6-trien-5-yl]oxycyclohexane
CID 15530590
2-Dodecoxycyclohexa-1,3-diene
CID 18957583
6-tetradecyl-2H-pyran
CID 54437422
2-[(3E)-undeca-1,3-dien-2-yl]oxyethanethiol
CID 88551652
(2Z,4E)-3-decoxytricosa-2,4-diene
CID 140668539
(2Z,4E)-3-decoxypentacosa-2,4-diene
CID 140668566
2-octyl-2H-pyran-3-thiol
CID 141104563
ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]oxyheptadecane
CID 142260211
1-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxydecane;sulfane
CID 145157784
(3E)-2-nonoxydocosa-1,3-diene
CID 145658981
2-[11-(3-Propan-2-yloxypropylsulfanyl)undecoxy]cyclohexa-1,3-diene
CID 162744430
18-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyoctadecane-1-thiol
CID 142260194

Frequently Asked Questions

What is the IUPAC name of ethane;18-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyoctadecane-1-thiol?
The IUPAC name of ethane;18-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyoctadecane-1-thiol (CID 142260193) is ethane;18-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyoctadecane-1-thiol.
What is the SMILES notation for ethane;18-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyoctadecane-1-thiol?
The canonical SMILES for ethane;18-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyoctadecane-1-thiol is C/C=C(\C=C/CC)OCCCCCCCCCCCCCCCCCCS.CC.CC.
What is the InChIKey of ethane;18-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyoctadecane-1-thiol?
The InChIKey is HLDFEFFQNMOTBZ-FLRPKLOISA-N. The full InChI is InChI=1S/C25H48OS.2C2H6/c1-3-5-22-25(4-2)26-23-20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-24-27;2*1-2/h4-5,22,27H,3,6-21,23-24H2,1-2H3;2*1-2H3/b22-5-,25-4+;;.
What are the key properties of ethane;18-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyoctadecane-1-thiol?
ethane;18-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyoctadecane-1-thiol has a molecular weight of 456.87 g/mol, XLogP of 11.10, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;18-[(2E,4Z)-hepta-2,4-dien-3-yl]oxyoctadecane-1-thiol is sourced from PubChem (CID 142260193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).