2,3-dihydroxypropanoyl 3-heptylundecanoate

C21H40O5 — CID 172558943

IUPAC2,3-dihydroxypropanoyl 3-heptylundecanoate
SMILESCCCCCCCCC(CCCCCCC)CC(=O)OC(=O)C(O)CO
InChIInChI=1S/C21H40O5/c1-3-5-7-9-11-13-15-18(14-12-10-8-6-4-2)16-20(24)26-21(25)19(23)17-22/h18-19,22-23H,3-17H2,1-2H3
InChIKeyQFLWTBYVHGTTDR-UHFFFAOYSA-N
MW372.55 g/mol
LogP4.53
Rot. Bonds17

About 2,3-dihydroxypropanoyl 3-heptylundecanoate

2,3-dihydroxypropanoyl 3-heptylundecanoate (PubChem CID 172558943) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is 2,3-dihydroxypropanoyl 3-heptylundecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropanoyl 3-heptylundecanoate
PubChem CID172558943
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Name2,3-dihydroxypropanoyl 3-heptylundecanoate
SMILESCCCCCCCCC(CCCCCCC)CC(=O)OC(=O)C(O)CO
InChIInChI=1S/C21H40O5/c1-3-5-7-9-11-13-15-18(14-12-10-8-6-4-2)16-20(24)26-21(25)19(23)17-22/h18-19,22-23H,3-17H2,1-2H3
InChIKeyQFLWTBYVHGTTDR-UHFFFAOYSA-N
XLogP4.53
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.53
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 3-ethylheptanoate
CID 176896518
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 3-decylpentadecanoate
CID 87784818
2,3-dihydroxypropanoyl icosanoate
CID 89407188
2,3-dihydroxypropanoyl octanoate
CID 21150881
2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol
CID 87655884
ethyl 3-butylnonanoate
CID 131636821
butyl 3-dodecylheptadecanoate
CID 23148765
2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol
CID 87907800
2,3-dihydroxypropanoyl 2-(2,3-dihydroxypropanoyl)decanoate
CID 135377568
2,3-dihydroxypropanoyl 2-(1-hydroxyethyl)octadecanoate
CID 141494010
nonyl 3-butyloctadecanoate
CID 175017137
azane;octyl 3-octylundecanoate
CID 175071049

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropanoyl 3-heptylundecanoate?
The IUPAC name of 2,3-dihydroxypropanoyl 3-heptylundecanoate (CID 172558943) is 2,3-dihydroxypropanoyl 3-heptylundecanoate.
What is the SMILES notation for 2,3-dihydroxypropanoyl 3-heptylundecanoate?
The canonical SMILES for 2,3-dihydroxypropanoyl 3-heptylundecanoate is CCCCCCCCC(CCCCCCC)CC(=O)OC(=O)C(O)CO.
What is the InChIKey of 2,3-dihydroxypropanoyl 3-heptylundecanoate?
The InChIKey is QFLWTBYVHGTTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O5/c1-3-5-7-9-11-13-15-18(14-12-10-8-6-4-2)16-20(24)26-21(25)19(23)17-22/h18-19,22-23H,3-17H2,1-2H3.
What are the key properties of 2,3-dihydroxypropanoyl 3-heptylundecanoate?
2,3-dihydroxypropanoyl 3-heptylundecanoate has a molecular weight of 372.55 g/mol, XLogP of 4.53, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropanoyl 3-heptylundecanoate is sourced from PubChem (CID 172558943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).