2,3-dihydroxypropanoyl octanoate

C11H20O5 — CID 21150881

IUPAC2,3-dihydroxypropanoyl octanoate
SMILESCCCCCCCC(=O)OC(=O)C(O)CO
InChIInChI=1S/C11H20O5/c1-2-3-4-5-6-7-10(14)16-11(15)9(13)8-12/h9,12-13H,2-8H2,1H3
InChIKeyWJYHCKPJXFFTSB-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.77
Rot. Bonds8

About 2,3-dihydroxypropanoyl octanoate

2,3-dihydroxypropanoyl octanoate (PubChem CID 21150881) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2,3-dihydroxypropanoyl octanoate.

Molecular Properties

Compound Name2,3-dihydroxypropanoyl octanoate
PubChem CID21150881
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name2,3-dihydroxypropanoyl octanoate
SMILESCCCCCCCC(=O)OC(=O)C(O)CO
InChIInChI=1S/C11H20O5/c1-2-3-4-5-6-7-10(14)16-11(15)9(13)8-12/h9,12-13H,2-8H2,1H3
InChIKeyWJYHCKPJXFFTSB-UHFFFAOYSA-N
XLogP0.77
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropanoyl icosanoate
CID 89407188
2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol
CID 87655884
2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol
CID 87907800
2,3-dihydroxypropanoyl octadecanoate;prop-1-ene
CID 155355404
dioctadecanoyl 2-hydroxybutanedioate
CID 57481136
4-O-(2,3-dihydroxypropyl) 1-O-octadecanoyl 2-hydroxybutanedioate
CID 174558053
2,3-dihydroxypropanoyl octadecanoate;2,3-dihydroxypropyl (Z)-octadec-9-enoate
CID 88669164
2,3-dihydroxypropanoyl 6-methylheptanoate
CID 140999025
2,3-dihydroxypropanoyl 3-heptylundecanoate
CID 172558943
CID 172741871
CID 172741871
2-hydroxypropanoyl octadecanoate;hydrate
CID 172849458
2-hydroxypropanoyl dodecanoate;zinc
CID 174374656

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropanoyl octanoate?
The IUPAC name of 2,3-dihydroxypropanoyl octanoate (CID 21150881) is 2,3-dihydroxypropanoyl octanoate.
What is the SMILES notation for 2,3-dihydroxypropanoyl octanoate?
The canonical SMILES for 2,3-dihydroxypropanoyl octanoate is CCCCCCCC(=O)OC(=O)C(O)CO.
What is the InChIKey of 2,3-dihydroxypropanoyl octanoate?
The InChIKey is WJYHCKPJXFFTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5/c1-2-3-4-5-6-7-10(14)16-11(15)9(13)8-12/h9,12-13H,2-8H2,1H3.
What are the key properties of 2,3-dihydroxypropanoyl octanoate?
2,3-dihydroxypropanoyl octanoate has a molecular weight of 232.28 g/mol, XLogP of 0.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropanoyl octanoate is sourced from PubChem (CID 21150881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).