1-(1,2-dihydroxyethoxy)henicosan-2-one

C23H46O4 — CID 132936393

IUPAC1-(1,2-dihydroxyethoxy)henicosan-2-one
SMILESCCCCCCCCCCCCCCCCCCCC(=O)COC(O)CO
InChIInChI=1S/C23H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)21-27-23(26)20-24/h23-24,26H,2-21H2,1H3
InChIKeyGIISRQIHTLIGDA-UHFFFAOYSA-N
MW386.62 g/mol
LogP5.92
Rot. Bonds22

About 1-(1,2-dihydroxyethoxy)henicosan-2-one

1-(1,2-dihydroxyethoxy)henicosan-2-one (PubChem CID 132936393) has the molecular formula C23H46O4 and a molecular weight of 386.62 g/mol. Its IUPAC name is 1-(1,2-dihydroxyethoxy)henicosan-2-one.

Molecular Properties

Compound Name1-(1,2-dihydroxyethoxy)henicosan-2-one
PubChem CID132936393
Molecular FormulaC23H46O4
Molecular Weight386.62 g/mol
Exact Mass386.34
IUPAC Name1-(1,2-dihydroxyethoxy)henicosan-2-one
SMILESCCCCCCCCCCCCCCCCCCCC(=O)COC(O)CO
InChIInChI=1S/C23H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)21-27-23(26)20-24/h23-24,26H,2-21H2,1H3
InChIKeyGIISRQIHTLIGDA-UHFFFAOYSA-N
XLogP5.92
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dihydroxyethoxy)henicosan-2-one?
The IUPAC name of 1-(1,2-dihydroxyethoxy)henicosan-2-one (CID 132936393) is 1-(1,2-dihydroxyethoxy)henicosan-2-one.
What is the SMILES notation for 1-(1,2-dihydroxyethoxy)henicosan-2-one?
The canonical SMILES for 1-(1,2-dihydroxyethoxy)henicosan-2-one is CCCCCCCCCCCCCCCCCCCC(=O)COC(O)CO.
What is the InChIKey of 1-(1,2-dihydroxyethoxy)henicosan-2-one?
The InChIKey is GIISRQIHTLIGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)21-27-23(26)20-24/h23-24,26H,2-21H2,1H3.
What are the key properties of 1-(1,2-dihydroxyethoxy)henicosan-2-one?
1-(1,2-dihydroxyethoxy)henicosan-2-one has a molecular weight of 386.62 g/mol, XLogP of 5.92, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dihydroxyethoxy)henicosan-2-one is sourced from PubChem (CID 132936393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).