1,1,1-trifluorodocosa-13,16,19-trien-2-ol

C22H37F3O — CID 123994448

IUPAC1,1,1-trifluorodocosa-13,16,19-trien-2-ol
SMILESCCC=CCC=CCC=CCCCCCCCCCCC(O)C(F)(F)F
InChIInChI=1S/C22H37F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(26)22(23,24)25/h3-4,6-7,9-10,21,26H,2,5,8,11-20H2,1H3
InChIKeyFQHJSYFMEBWROS-UHFFFAOYSA-N
MW374.53 g/mol
LogP7.67
Rot. Bonds16

About 1,1,1-trifluorodocosa-13,16,19-trien-2-ol

1,1,1-trifluorodocosa-13,16,19-trien-2-ol (PubChem CID 123994448) has the molecular formula C22H37F3O and a molecular weight of 374.53 g/mol. Its IUPAC name is 1,1,1-trifluorodocosa-13,16,19-trien-2-ol.

Molecular Properties

Compound Name1,1,1-trifluorodocosa-13,16,19-trien-2-ol
PubChem CID123994448
Molecular FormulaC22H37F3O
Molecular Weight374.53 g/mol
Exact Mass374.28
IUPAC Name1,1,1-trifluorodocosa-13,16,19-trien-2-ol
SMILESCCC=CCC=CCC=CCCCCCCCCCCC(O)C(F)(F)F
InChIInChI=1S/C22H37F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(26)22(23,24)25/h3-4,6-7,9-10,21,26H,2,5,8,11-20H2,1H3
InChIKeyFQHJSYFMEBWROS-UHFFFAOYSA-N
XLogP7.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 91232731
(E)-undec-8-en-2-ol
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(3Z,6Z,9Z,12Z,15Z)-21-methyldocosa-3,6,9,12,15-pentaene
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(Z)-non-6-ene-1,1-diol
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(2R)-1,1,1-trifluoroundecan-2-ol
CID 2779105
(E)-1,1,1-trifluorododec-4-en-2-ol
CID 10988330
henicosa-6,9,12,15,18-pentaen-1-ol
CID 90716675
(E,2R)-dec-7-en-2-ol
CID 89151124
(9E,12E,15E)-octadeca-9,12,15-trien-1-ol
CID 5367327
(Z)-2-methyl-2-nitrododec-9-en-3-ol
CID 24976754
ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate
CID 59187765

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorodocosa-13,16,19-trien-2-ol?
The IUPAC name of 1,1,1-trifluorodocosa-13,16,19-trien-2-ol (CID 123994448) is 1,1,1-trifluorodocosa-13,16,19-trien-2-ol.
What is the SMILES notation for 1,1,1-trifluorodocosa-13,16,19-trien-2-ol?
The canonical SMILES for 1,1,1-trifluorodocosa-13,16,19-trien-2-ol is CCC=CCC=CCC=CCCCCCCCCCCC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorodocosa-13,16,19-trien-2-ol?
The InChIKey is FQHJSYFMEBWROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(26)22(23,24)25/h3-4,6-7,9-10,21,26H,2,5,8,11-20H2,1H3.
What are the key properties of 1,1,1-trifluorodocosa-13,16,19-trien-2-ol?
1,1,1-trifluorodocosa-13,16,19-trien-2-ol has a molecular weight of 374.53 g/mol, XLogP of 7.67, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorodocosa-13,16,19-trien-2-ol is sourced from PubChem (CID 123994448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).