2,3-dihydroxypropanoyl octadecanoate;prop-1-ene

C24H46O5 — CID 155355404

IUPAC2,3-dihydroxypropanoyl octadecanoate;prop-1-ene
SMILESC=CC.CCCCCCCCCCCCCCCCCC(=O)OC(=O)C(O)CO
InChIInChI=1S/C21H40O5.C3H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)26-21(25)19(23)18-22;1-3-2/h19,22-23H,2-18H2,1H3;3H,1H2,2H3
InChIKeyAYRYBYRXULNDCC-UHFFFAOYSA-N
MW414.63 g/mol
LogP5.86
Rot. Bonds18

About 2,3-dihydroxypropanoyl octadecanoate;prop-1-ene

2,3-dihydroxypropanoyl octadecanoate;prop-1-ene (PubChem CID 155355404) has the molecular formula C24H46O5 and a molecular weight of 414.63 g/mol. Its IUPAC name is 2,3-dihydroxypropanoyl octadecanoate;prop-1-ene.

Molecular Properties

Compound Name2,3-dihydroxypropanoyl octadecanoate;prop-1-ene
PubChem CID155355404
Molecular FormulaC24H46O5
Molecular Weight414.63 g/mol
Exact Mass414.33
IUPAC Name2,3-dihydroxypropanoyl octadecanoate;prop-1-ene
SMILESC=CC.CCCCCCCCCCCCCCCCCC(=O)OC(=O)C(O)CO
InChIInChI=1S/C21H40O5.C3H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)26-21(25)19(23)18-22;1-3-2/h19,22-23H,2-18H2,1H3;3H,1H2,2H3
InChIKeyAYRYBYRXULNDCC-UHFFFAOYSA-N
XLogP5.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 55.86
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropanoyl icosanoate
CID 89407188
2,3-dihydroxypropanoyl octanoate
CID 21150881
2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol
CID 87655884
2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol
CID 87907800
2,3-dihydroxypropanoyl undec-10-enoate
CID 22325969
dioctadecanoyl 2-hydroxybutanedioate
CID 57481136
2,3-dihydroxypropanoyl octadecanoate;2,3-dihydroxypropyl (Z)-octadec-9-enoate
CID 88669164
2,3-dihydroxypropyl decanoate;prop-1-ene
CID 155355395
4-O-(2,3-dihydroxypropyl) 1-O-octadecanoyl 2-hydroxybutanedioate
CID 174558053
2-hydroxyhexadecanoyl (Z)-octadec-9-enoate
CID 174793668
1,3-dihydroxypropan-2-yl octadecanoate;2-hydroxyethyl dodecanoate;prop-1-ene
CID 87073141
2,3-dihydroxypropanoyl 6-methylheptanoate
CID 140999025

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropanoyl octadecanoate;prop-1-ene?
The IUPAC name of 2,3-dihydroxypropanoyl octadecanoate;prop-1-ene (CID 155355404) is 2,3-dihydroxypropanoyl octadecanoate;prop-1-ene.
What is the SMILES notation for 2,3-dihydroxypropanoyl octadecanoate;prop-1-ene?
The canonical SMILES for 2,3-dihydroxypropanoyl octadecanoate;prop-1-ene is C=CC.CCCCCCCCCCCCCCCCCC(=O)OC(=O)C(O)CO.
What is the InChIKey of 2,3-dihydroxypropanoyl octadecanoate;prop-1-ene?
The InChIKey is AYRYBYRXULNDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O5.C3H6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)26-21(25)19(23)18-22;1-3-2/h19,22-23H,2-18H2,1H3;3H,1H2,2H3.
What are the key properties of 2,3-dihydroxypropanoyl octadecanoate;prop-1-ene?
2,3-dihydroxypropanoyl octadecanoate;prop-1-ene has a molecular weight of 414.63 g/mol, XLogP of 5.86, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropanoyl octadecanoate;prop-1-ene is sourced from PubChem (CID 155355404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).