(1E,3E,5E,7E,9E,11E)-2-propylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol

C25H40OS — CID 141214092

IUPAC(1E,3E,5E,7E,9E,11E)-2-propylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol
SMILESCCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=C\O)SCCC
InChIInChI=1S/C25H40OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(24-26)27-23-4-2/h13-22,24,26H,3-12,23H2,1-2H3/b14-13+,16-15+,18-17+,20-19+,22-21+,25-24+
InChIKeyHGUJYLOIUUGZCZ-QXTWVKJFSA-N
MW388.66 g/mol
LogP8.84
Rot. Bonds17

About (1E,3E,5E,7E,9E,11E)-2-propylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol

(1E,3E,5E,7E,9E,11E)-2-propylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol (PubChem CID 141214092) has the molecular formula C25H40OS and a molecular weight of 388.66 g/mol. Its IUPAC name is (1E,3E,5E,7E,9E,11E)-2-propylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol.

Molecular Properties

Compound Name(1E,3E,5E,7E,9E,11E)-2-propylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol
PubChem CID141214092
Molecular FormulaC25H40OS
Molecular Weight388.66 g/mol
Exact Mass388.28
IUPAC Name(1E,3E,5E,7E,9E,11E)-2-propylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol
SMILESCCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=C\O)SCCC
InChIInChI=1S/C25H40OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(24-26)27-23-4-2/h13-22,24,26H,3-12,23H2,1-2H3/b14-13+,16-15+,18-17+,20-19+,22-21+,25-24+
InChIKeyHGUJYLOIUUGZCZ-QXTWVKJFSA-N
XLogP8.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.66
LogP ≤ 58.84
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'}

Analyze (1E,3E,5E,7E,9E,11E)-2-propylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol with MolForge

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Related Compounds

2-[(Z)-octadec-9-enyl]sulfanylethanol
CID 51032741
3-Octadec-9-enylsulfinylpropan-1-ol
CID 53857901
(11Z,14Z,17Z)-2-propylsulfanylicosa-11,14,17-trien-1-ol
CID 59492225
(9Z,12Z,15Z)-2-propylsulfanyloctadeca-9,12,15-trien-1-ol
CID 59492240
(11Z,14Z,17Z)-2-ethylsulfanylicosa-11,14,17-trien-1-ol
CID 59492249
(9Z,12Z,15Z)-2-ethylsulfanyloctadeca-9,12,15-trien-1-ol
CID 59492268
2-Propylsulfanylicosa-11,14,17-trien-1-ol
CID 72306446
2-Propylsulfanyloctadeca-9,12,15-trien-1-ol
CID 72306460
2-Ethylsulfanylicosa-11,14,17-trien-1-ol
CID 72306467
2-Ethylsulfanyloctadeca-9,12,15-trien-1-ol
CID 72306482
2-Octadec-9-enylsulfanylethanol
CID 75601405
3-[(Z)-octadec-9-enyl]sulfinylpropan-1-ol
CID 87103050

Frequently Asked Questions

What is the IUPAC name of (1E,3E,5E,7E,9E,11E)-2-propylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol?
The IUPAC name of (1E,3E,5E,7E,9E,11E)-2-propylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol (CID 141214092) is (1E,3E,5E,7E,9E,11E)-2-propylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol.
What is the SMILES notation for (1E,3E,5E,7E,9E,11E)-2-propylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol?
The canonical SMILES for (1E,3E,5E,7E,9E,11E)-2-propylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol is CCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=C\O)SCCC.
What is the InChIKey of (1E,3E,5E,7E,9E,11E)-2-propylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol?
The InChIKey is HGUJYLOIUUGZCZ-QXTWVKJFSA-N. The full InChI is InChI=1S/C25H40OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(24-26)27-23-4-2/h13-22,24,26H,3-12,23H2,1-2H3/b14-13+,16-15+,18-17+,20-19+,22-21+,25-24+.
What are the key properties of (1E,3E,5E,7E,9E,11E)-2-propylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol?
(1E,3E,5E,7E,9E,11E)-2-propylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol has a molecular weight of 388.66 g/mol, XLogP of 8.84, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5E,7E,9E,11E)-2-propylsulfanyldocosa-1,3,5,7,9,11-hexaen-1-ol is sourced from PubChem (CID 141214092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).