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

C21H34OS — CID 141214090

IUPAC(1Z,3E,5E,7E,9E)-2-methylsulfanylicosa-1,3,5,7,9-pentaen-1-ol
SMILESCCCCCCCCCC/C=C/C=C/C=C/C=C/C(=C/O)SC
InChIInChI=1S/C21H34OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-22)23-2/h12-20,22H,3-11H2,1-2H3/b13-12+,15-14+,17-16+,19-18+,21-20-
InChIKeyPVGFMTZWQBLANW-JEGVGDBXSA-N
MW334.57 g/mol
LogP7.50
Rot. Bonds14

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

(1Z,3E,5E,7E,9E)-2-methylsulfanylicosa-1,3,5,7,9-pentaen-1-ol (PubChem CID 141214090) has the molecular formula C21H34OS and a molecular weight of 334.57 g/mol. Its IUPAC name is (1Z,3E,5E,7E,9E)-2-methylsulfanylicosa-1,3,5,7,9-pentaen-1-ol.

Molecular Properties

Compound Name(1Z,3E,5E,7E,9E)-2-methylsulfanylicosa-1,3,5,7,9-pentaen-1-ol
PubChem CID141214090
Molecular FormulaC21H34OS
Molecular Weight334.57 g/mol
Exact Mass334.23
IUPAC Name(1Z,3E,5E,7E,9E)-2-methylsulfanylicosa-1,3,5,7,9-pentaen-1-ol
SMILESCCCCCCCCCC/C=C/C=C/C=C/C=C/C(=C/O)SC
InChIInChI=1S/C21H34OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-22)23-2/h12-20,22H,3-11H2,1-2H3/b13-12+,15-14+,17-16+,19-18+,21-20-
InChIKeyPVGFMTZWQBLANW-JEGVGDBXSA-N
XLogP7.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.57
LogP ≤ 57.50
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

Eicosadienol
CID 18319158
(1E,3E)-octadeca-1,3-dien-1-ol
CID 18319160
Octadecatrienol
CID 20295170
Docosapentaenole
CID 22718877
Octadecadienol
CID 71317672
Heptadeca-1,3-dien-1-ol
CID 71340391
n-Eicosadienol
CID 73437175
Octadecatriene-1-ol
CID 73674823
Hydroxyeicosatetraen
CID 73993320
(10z,12z)-Octadecadienol
CID 88602179
Heptadecadienol
CID 129717417
Tetracosa-1,3,5-trien-1-ol
CID 71340356

Frequently Asked Questions

What is the IUPAC name of (1Z,3E,5E,7E,9E)-2-methylsulfanylicosa-1,3,5,7,9-pentaen-1-ol?
The IUPAC name of (1Z,3E,5E,7E,9E)-2-methylsulfanylicosa-1,3,5,7,9-pentaen-1-ol (CID 141214090) is (1Z,3E,5E,7E,9E)-2-methylsulfanylicosa-1,3,5,7,9-pentaen-1-ol.
What is the SMILES notation for (1Z,3E,5E,7E,9E)-2-methylsulfanylicosa-1,3,5,7,9-pentaen-1-ol?
The canonical SMILES for (1Z,3E,5E,7E,9E)-2-methylsulfanylicosa-1,3,5,7,9-pentaen-1-ol is CCCCCCCCCC/C=C/C=C/C=C/C=C/C(=C/O)SC.
What is the InChIKey of (1Z,3E,5E,7E,9E)-2-methylsulfanylicosa-1,3,5,7,9-pentaen-1-ol?
The InChIKey is PVGFMTZWQBLANW-JEGVGDBXSA-N. The full InChI is InChI=1S/C21H34OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(20-22)23-2/h12-20,22H,3-11H2,1-2H3/b13-12+,15-14+,17-16+,19-18+,21-20-.
What are the key properties of (1Z,3E,5E,7E,9E)-2-methylsulfanylicosa-1,3,5,7,9-pentaen-1-ol?
(1Z,3E,5E,7E,9E)-2-methylsulfanylicosa-1,3,5,7,9-pentaen-1-ol has a molecular weight of 334.57 g/mol, XLogP of 7.50, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E,5E,7E,9E)-2-methylsulfanylicosa-1,3,5,7,9-pentaen-1-ol is sourced from PubChem (CID 141214090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).