2-(1-hydroxyoctyl)-3-oxotetradec-11-enal

C22H40O3 — CID 54271782

IUPAC2-(1-hydroxyoctyl)-3-oxotetradec-11-enal
SMILESCCC=CCCCCCCCC(=O)C(C=O)C(O)CCCCCCC
InChIInChI=1S/C22H40O3/c1-3-5-7-9-10-11-12-14-16-18-22(25)20(19-23)21(24)17-15-13-8-6-4-2/h5,7,19-21,24H,3-4,6,8-18H2,1-2H3
InChIKeyODJRSLBLFPPBGU-UHFFFAOYSA-N
MW352.56 g/mol
LogP5.79
Rot. Bonds18

About 2-(1-hydroxyoctyl)-3-oxotetradec-11-enal

2-(1-hydroxyoctyl)-3-oxotetradec-11-enal (PubChem CID 54271782) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is 2-(1-hydroxyoctyl)-3-oxotetradec-11-enal.

Molecular Properties

Compound Name2-(1-hydroxyoctyl)-3-oxotetradec-11-enal
PubChem CID54271782
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name2-(1-hydroxyoctyl)-3-oxotetradec-11-enal
SMILESCCC=CCCCCCCCC(=O)C(C=O)C(O)CCCCCCC
InChIInChI=1S/C22H40O3/c1-3-5-7-9-10-11-12-14-16-18-22(25)20(19-23)21(24)17-15-13-8-6-4-2/h5,7,19-21,24H,3-4,6,8-18H2,1-2H3
InChIKeyODJRSLBLFPPBGU-UHFFFAOYSA-N
XLogP5.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyoctyl)-3-oxotetradec-11-enal?
The IUPAC name of 2-(1-hydroxyoctyl)-3-oxotetradec-11-enal (CID 54271782) is 2-(1-hydroxyoctyl)-3-oxotetradec-11-enal.
What is the SMILES notation for 2-(1-hydroxyoctyl)-3-oxotetradec-11-enal?
The canonical SMILES for 2-(1-hydroxyoctyl)-3-oxotetradec-11-enal is CCC=CCCCCCCCC(=O)C(C=O)C(O)CCCCCCC.
What is the InChIKey of 2-(1-hydroxyoctyl)-3-oxotetradec-11-enal?
The InChIKey is ODJRSLBLFPPBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3/c1-3-5-7-9-10-11-12-14-16-18-22(25)20(19-23)21(24)17-15-13-8-6-4-2/h5,7,19-21,24H,3-4,6,8-18H2,1-2H3.
What are the key properties of 2-(1-hydroxyoctyl)-3-oxotetradec-11-enal?
2-(1-hydroxyoctyl)-3-oxotetradec-11-enal has a molecular weight of 352.56 g/mol, XLogP of 5.79, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyoctyl)-3-oxotetradec-11-enal is sourced from PubChem (CID 54271782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).