(9Z,12Z,15Z)-2-propylsulfanyloctadeca-9,12,15-trien-1-ol

C21H38OS — CID 59492240

IUPAC(9Z,12Z,15Z)-2-propylsulfanyloctadeca-9,12,15-trien-1-ol
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(CO)SCCC
InChIInChI=1S/C21H38OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(20-22)23-19-4-2/h5-6,8-9,11-12,21-22H,3-4,7,10,13-20H2,1-2H3/b6-5-,9-8-,12-11-
InChIKeyZAYHHSMBFINPBA-AGRJPVHOSA-N
MW338.60 g/mol
LogP6.69
Rot. Bonds16

About (9Z,12Z,15Z)-2-propylsulfanyloctadeca-9,12,15-trien-1-ol

(9Z,12Z,15Z)-2-propylsulfanyloctadeca-9,12,15-trien-1-ol (PubChem CID 59492240) has the molecular formula C21H38OS and a molecular weight of 338.60 g/mol. Its IUPAC name is (9Z,12Z,15Z)-2-propylsulfanyloctadeca-9,12,15-trien-1-ol.

Molecular Properties

Compound Name(9Z,12Z,15Z)-2-propylsulfanyloctadeca-9,12,15-trien-1-ol
PubChem CID59492240
Molecular FormulaC21H38OS
Molecular Weight338.60 g/mol
Exact Mass338.26
IUPAC Name(9Z,12Z,15Z)-2-propylsulfanyloctadeca-9,12,15-trien-1-ol
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(CO)SCCC
InChIInChI=1S/C21H38OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(20-22)23-19-4-2/h5-6,8-9,11-12,21-22H,3-4,7,10,13-20H2,1-2H3/b6-5-,9-8-,12-11-
InChIKeyZAYHHSMBFINPBA-AGRJPVHOSA-N
XLogP6.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.60
LogP ≤ 56.69
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (9Z,12Z,15Z)-2-propylsulfanyloctadeca-9,12,15-trien-1-ol?
The IUPAC name of (9Z,12Z,15Z)-2-propylsulfanyloctadeca-9,12,15-trien-1-ol (CID 59492240) is (9Z,12Z,15Z)-2-propylsulfanyloctadeca-9,12,15-trien-1-ol.
What is the SMILES notation for (9Z,12Z,15Z)-2-propylsulfanyloctadeca-9,12,15-trien-1-ol?
The canonical SMILES for (9Z,12Z,15Z)-2-propylsulfanyloctadeca-9,12,15-trien-1-ol is CC/C=C\C/C=C\C/C=C\CCCCCCC(CO)SCCC.
What is the InChIKey of (9Z,12Z,15Z)-2-propylsulfanyloctadeca-9,12,15-trien-1-ol?
The InChIKey is ZAYHHSMBFINPBA-AGRJPVHOSA-N. The full InChI is InChI=1S/C21H38OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(20-22)23-19-4-2/h5-6,8-9,11-12,21-22H,3-4,7,10,13-20H2,1-2H3/b6-5-,9-8-,12-11-.
What are the key properties of (9Z,12Z,15Z)-2-propylsulfanyloctadeca-9,12,15-trien-1-ol?
(9Z,12Z,15Z)-2-propylsulfanyloctadeca-9,12,15-trien-1-ol has a molecular weight of 338.60 g/mol, XLogP of 6.69, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z,15Z)-2-propylsulfanyloctadeca-9,12,15-trien-1-ol is sourced from PubChem (CID 59492240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).