1-[(2R)-2,3-dihydroxypropoxy]octadecan-6-one

C21H42O4 — CID 56945213

IUPAC1-[(2R)-2,3-dihydroxypropoxy]octadecan-6-one
SMILESCCCCCCCCCCCCC(=O)CCCCCOC[C@H](O)CO
InChIInChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-12-15-20(23)16-13-11-14-17-25-19-21(24)18-22/h21-22,24H,2-19H2,1H3/t21-/m1/s1
InChIKeyAQOCADHNJGAYOP-OAQYLSRUSA-N
MW358.56 g/mol
LogP4.80
Rot. Bonds20

About 1-[(2R)-2,3-dihydroxypropoxy]octadecan-6-one

1-[(2R)-2,3-dihydroxypropoxy]octadecan-6-one (PubChem CID 56945213) has the molecular formula C21H42O4 and a molecular weight of 358.56 g/mol. Its IUPAC name is 1-[(2R)-2,3-dihydroxypropoxy]octadecan-6-one.

Molecular Properties

Compound Name1-[(2R)-2,3-dihydroxypropoxy]octadecan-6-one
PubChem CID56945213
Molecular FormulaC21H42O4
Molecular Weight358.56 g/mol
Exact Mass358.31
IUPAC Name1-[(2R)-2,3-dihydroxypropoxy]octadecan-6-one
SMILESCCCCCCCCCCCCC(=O)CCCCCOC[C@H](O)CO
InChIInChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-12-15-20(23)16-13-11-14-17-25-19-21(24)18-22/h21-22,24H,2-19H2,1H3/t21-/m1/s1
InChIKeyAQOCADHNJGAYOP-OAQYLSRUSA-N
XLogP4.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.56
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2,3-dihydroxypropoxy]octadecan-6-one?
The IUPAC name of 1-[(2R)-2,3-dihydroxypropoxy]octadecan-6-one (CID 56945213) is 1-[(2R)-2,3-dihydroxypropoxy]octadecan-6-one.
What is the SMILES notation for 1-[(2R)-2,3-dihydroxypropoxy]octadecan-6-one?
The canonical SMILES for 1-[(2R)-2,3-dihydroxypropoxy]octadecan-6-one is CCCCCCCCCCCCC(=O)CCCCCOC[C@H](O)CO.
What is the InChIKey of 1-[(2R)-2,3-dihydroxypropoxy]octadecan-6-one?
The InChIKey is AQOCADHNJGAYOP-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-12-15-20(23)16-13-11-14-17-25-19-21(24)18-22/h21-22,24H,2-19H2,1H3/t21-/m1/s1.
What are the key properties of 1-[(2R)-2,3-dihydroxypropoxy]octadecan-6-one?
1-[(2R)-2,3-dihydroxypropoxy]octadecan-6-one has a molecular weight of 358.56 g/mol, XLogP of 4.80, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2,3-dihydroxypropoxy]octadecan-6-one is sourced from PubChem (CID 56945213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).