(4E,7Z,10Z,13Z,16Z,19Z)-2-propylsulfanyldocosa-4,7,10,13,16,19-hexaen-1-ol

C25H40OS — CID 59492221

IUPAC(4E,7Z,10Z,13Z,16Z,19Z)-2-propylsulfanyldocosa-4,7,10,13,16,19-hexaen-1-ol
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C/CC(CO)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/h5-6,8-9,11-12,14-15,17-18,20-21,25-26H,3-4,7,10,13,16,19,22-24H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20+
InChIKeyDVVBHHJOXFSEDA-KUSSBYQRSA-N
MW388.66 g/mol
LogP7.58
Rot. Bonds17

About (4E,7Z,10Z,13Z,16Z,19Z)-2-propylsulfanyldocosa-4,7,10,13,16,19-hexaen-1-ol

(4E,7Z,10Z,13Z,16Z,19Z)-2-propylsulfanyldocosa-4,7,10,13,16,19-hexaen-1-ol (PubChem CID 59492221) has the molecular formula C25H40OS and a molecular weight of 388.66 g/mol. Its IUPAC name is (4E,7Z,10Z,13Z,16Z,19Z)-2-propylsulfanyldocosa-4,7,10,13,16,19-hexaen-1-ol.

Molecular Properties

Compound Name(4E,7Z,10Z,13Z,16Z,19Z)-2-propylsulfanyldocosa-4,7,10,13,16,19-hexaen-1-ol
PubChem CID59492221
Molecular FormulaC25H40OS
Molecular Weight388.66 g/mol
Exact Mass388.28
IUPAC Name(4E,7Z,10Z,13Z,16Z,19Z)-2-propylsulfanyldocosa-4,7,10,13,16,19-hexaen-1-ol
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C/CC(CO)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/h5-6,8-9,11-12,14-15,17-18,20-21,25-26H,3-4,7,10,13,16,19,22-24H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20+
InChIKeyDVVBHHJOXFSEDA-KUSSBYQRSA-N
XLogP7.58
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 ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,7Z,10Z,13Z,16Z,19Z)-2-propylsulfanyldocosa-4,7,10,13,16,19-hexaen-1-ol?
The IUPAC name of (4E,7Z,10Z,13Z,16Z,19Z)-2-propylsulfanyldocosa-4,7,10,13,16,19-hexaen-1-ol (CID 59492221) is (4E,7Z,10Z,13Z,16Z,19Z)-2-propylsulfanyldocosa-4,7,10,13,16,19-hexaen-1-ol.
What is the SMILES notation for (4E,7Z,10Z,13Z,16Z,19Z)-2-propylsulfanyldocosa-4,7,10,13,16,19-hexaen-1-ol?
The canonical SMILES for (4E,7Z,10Z,13Z,16Z,19Z)-2-propylsulfanyldocosa-4,7,10,13,16,19-hexaen-1-ol is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C/CC(CO)SCCC.
What is the InChIKey of (4E,7Z,10Z,13Z,16Z,19Z)-2-propylsulfanyldocosa-4,7,10,13,16,19-hexaen-1-ol?
The InChIKey is DVVBHHJOXFSEDA-KUSSBYQRSA-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/h5-6,8-9,11-12,14-15,17-18,20-21,25-26H,3-4,7,10,13,16,19,22-24H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20+.
What are the key properties of (4E,7Z,10Z,13Z,16Z,19Z)-2-propylsulfanyldocosa-4,7,10,13,16,19-hexaen-1-ol?
(4E,7Z,10Z,13Z,16Z,19Z)-2-propylsulfanyldocosa-4,7,10,13,16,19-hexaen-1-ol has a molecular weight of 388.66 g/mol, XLogP of 7.58, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7Z,10Z,13Z,16Z,19Z)-2-propylsulfanyldocosa-4,7,10,13,16,19-hexaen-1-ol is sourced from PubChem (CID 59492221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).