(1E,3E,5E,7E,9E)-2-propylsulfanylicosa-1,3,5,7,9-pentaen-1-ol

C23H38OS — CID 141214094

IUPAC(1E,3E,5E,7E,9E)-2-propylsulfanylicosa-1,3,5,7,9-pentaen-1-ol
SMILESCCCCCCCCCC/C=C/C=C/C=C/C=C/C(=C\O)SCCC
InChIInChI=1S/C23H38OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(22-24)25-21-4-2/h13-20,22,24H,3-12,21H2,1-2H3/b14-13+,16-15+,18-17+,20-19+,23-22+
InChIKeyVMBMKBKWZMBBCS-NQWBYDKGSA-N
MW362.62 g/mol
LogP8.28
Rot. Bonds16

About (1E,3E,5E,7E,9E)-2-propylsulfanylicosa-1,3,5,7,9-pentaen-1-ol

(1E,3E,5E,7E,9E)-2-propylsulfanylicosa-1,3,5,7,9-pentaen-1-ol (PubChem CID 141214094) has the molecular formula C23H38OS and a molecular weight of 362.62 g/mol. Its IUPAC name is (1E,3E,5E,7E,9E)-2-propylsulfanylicosa-1,3,5,7,9-pentaen-1-ol.

Molecular Properties

Compound Name(1E,3E,5E,7E,9E)-2-propylsulfanylicosa-1,3,5,7,9-pentaen-1-ol
PubChem CID141214094
Molecular FormulaC23H38OS
Molecular Weight362.62 g/mol
Exact Mass362.26
IUPAC Name(1E,3E,5E,7E,9E)-2-propylsulfanylicosa-1,3,5,7,9-pentaen-1-ol
SMILESCCCCCCCCCC/C=C/C=C/C=C/C=C/C(=C\O)SCCC
InChIInChI=1S/C23H38OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(22-24)25-21-4-2/h13-20,22,24H,3-12,21H2,1-2H3/b14-13+,16-15+,18-17+,20-19+,23-22+
InChIKeyVMBMKBKWZMBBCS-NQWBYDKGSA-N
XLogP8.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.62
LogP ≤ 58.28
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'}

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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)-2-propylsulfanylicosa-1,3,5,7,9-pentaen-1-ol?
The IUPAC name of (1E,3E,5E,7E,9E)-2-propylsulfanylicosa-1,3,5,7,9-pentaen-1-ol (CID 141214094) is (1E,3E,5E,7E,9E)-2-propylsulfanylicosa-1,3,5,7,9-pentaen-1-ol.
What is the SMILES notation for (1E,3E,5E,7E,9E)-2-propylsulfanylicosa-1,3,5,7,9-pentaen-1-ol?
The canonical SMILES for (1E,3E,5E,7E,9E)-2-propylsulfanylicosa-1,3,5,7,9-pentaen-1-ol is CCCCCCCCCC/C=C/C=C/C=C/C=C/C(=C\O)SCCC.
What is the InChIKey of (1E,3E,5E,7E,9E)-2-propylsulfanylicosa-1,3,5,7,9-pentaen-1-ol?
The InChIKey is VMBMKBKWZMBBCS-NQWBYDKGSA-N. The full InChI is InChI=1S/C23H38OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(22-24)25-21-4-2/h13-20,22,24H,3-12,21H2,1-2H3/b14-13+,16-15+,18-17+,20-19+,23-22+.
What are the key properties of (1E,3E,5E,7E,9E)-2-propylsulfanylicosa-1,3,5,7,9-pentaen-1-ol?
(1E,3E,5E,7E,9E)-2-propylsulfanylicosa-1,3,5,7,9-pentaen-1-ol has a molecular weight of 362.62 g/mol, XLogP of 8.28, 16 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)-2-propylsulfanylicosa-1,3,5,7,9-pentaen-1-ol is sourced from PubChem (CID 141214094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).