9-(1-butylsulfanylethenyl)-13-ethoxytrideca-2,5,10-triene

C21H36OS — CID 91222547

IUPAC9-(1-butylsulfanylethenyl)-13-ethoxytrideca-2,5,10-triene
SMILESC=C(SCCCC)C(C=CCCOCC)CCC=CCC=CC
InChIInChI=1S/C21H36OS/c1-5-8-10-11-12-13-16-21(17-14-15-18-22-7-3)20(4)23-19-9-6-2/h5,8,11-12,14,17,21H,4,6-7,9-10,13,15-16,18-19H2,1-3H3
InChIKeyLCOPGAWQIJAFID-UHFFFAOYSA-N
MW336.59 g/mol
LogP6.93
Rot. Bonds15

About 9-(1-butylsulfanylethenyl)-13-ethoxytrideca-2,5,10-triene

9-(1-butylsulfanylethenyl)-13-ethoxytrideca-2,5,10-triene (PubChem CID 91222547) has the molecular formula C21H36OS and a molecular weight of 336.59 g/mol. Its IUPAC name is 9-(1-butylsulfanylethenyl)-13-ethoxytrideca-2,5,10-triene.

Molecular Properties

Compound Name9-(1-butylsulfanylethenyl)-13-ethoxytrideca-2,5,10-triene
PubChem CID91222547
Molecular FormulaC21H36OS
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name9-(1-butylsulfanylethenyl)-13-ethoxytrideca-2,5,10-triene
SMILESC=C(SCCCC)C(C=CCCOCC)CCC=CCC=CC
InChIInChI=1S/C21H36OS/c1-5-8-10-11-12-13-16-21(17-14-15-18-22-7-3)20(4)23-19-9-6-2/h5,8,11-12,14,17,21H,4,6-7,9-10,13,15-16,18-19H2,1-3H3
InChIKeyLCOPGAWQIJAFID-UHFFFAOYSA-N
XLogP6.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
(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
(2E,8Z)-1-(4-ethenoxybutylsulfanyl)-4-methyldeca-2,8-diene
CID 142816872

Frequently Asked Questions

What is the IUPAC name of 9-(1-butylsulfanylethenyl)-13-ethoxytrideca-2,5,10-triene?
The IUPAC name of 9-(1-butylsulfanylethenyl)-13-ethoxytrideca-2,5,10-triene (CID 91222547) is 9-(1-butylsulfanylethenyl)-13-ethoxytrideca-2,5,10-triene.
What is the SMILES notation for 9-(1-butylsulfanylethenyl)-13-ethoxytrideca-2,5,10-triene?
The canonical SMILES for 9-(1-butylsulfanylethenyl)-13-ethoxytrideca-2,5,10-triene is C=C(SCCCC)C(C=CCCOCC)CCC=CCC=CC.
What is the InChIKey of 9-(1-butylsulfanylethenyl)-13-ethoxytrideca-2,5,10-triene?
The InChIKey is LCOPGAWQIJAFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36OS/c1-5-8-10-11-12-13-16-21(17-14-15-18-22-7-3)20(4)23-19-9-6-2/h5,8,11-12,14,17,21H,4,6-7,9-10,13,15-16,18-19H2,1-3H3.
What are the key properties of 9-(1-butylsulfanylethenyl)-13-ethoxytrideca-2,5,10-triene?
9-(1-butylsulfanylethenyl)-13-ethoxytrideca-2,5,10-triene has a molecular weight of 336.59 g/mol, XLogP of 6.93, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-butylsulfanylethenyl)-13-ethoxytrideca-2,5,10-triene is sourced from PubChem (CID 91222547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).