2,3-dihydroxypropyl 6-(dodecanoylamino)hexanoate

C21H41NO5 — CID 101073695

IUPAC2,3-dihydroxypropyl 6-(dodecanoylamino)hexanoate
SMILESCCCCCCCCCCCC(=O)NCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H41NO5/c1-2-3-4-5-6-7-8-9-11-14-20(25)22-16-13-10-12-15-21(26)27-18-19(24)17-23/h19,23-24H,2-18H2,1H3,(H,22,25)
InChIKeyLJKZZXTYOUTSGE-UHFFFAOYSA-N
MW387.56 g/mol
LogP3.48
Rot. Bonds19

About 2,3-dihydroxypropyl 6-(dodecanoylamino)hexanoate

2,3-dihydroxypropyl 6-(dodecanoylamino)hexanoate (PubChem CID 101073695) has the molecular formula C21H41NO5 and a molecular weight of 387.56 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 6-(dodecanoylamino)hexanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 6-(dodecanoylamino)hexanoate
PubChem CID101073695
Molecular FormulaC21H41NO5
Molecular Weight387.56 g/mol
Exact Mass387.30
IUPAC Name2,3-dihydroxypropyl 6-(dodecanoylamino)hexanoate
SMILESCCCCCCCCCCCC(=O)NCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C21H41NO5/c1-2-3-4-5-6-7-8-9-11-14-20(25)22-16-13-10-12-15-21(26)27-18-19(24)17-23/h19,23-24H,2-18H2,1H3,(H,22,25)
InChIKeyLJKZZXTYOUTSGE-UHFFFAOYSA-N
XLogP3.48
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.56
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
2,3-dihydroxypropyl octanoate;ethane-1,2-diol
CID 175177364
2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol
CID 87139616
2,3-dihydroxypropyl decanoate;prop-1-ene
CID 155355395
(2-hydroxy-3-octadecanoyloxypropyl)-dimethyl-[3-(octadecanoylamino)propyl]azanium
CID 3023154

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 6-(dodecanoylamino)hexanoate?
The IUPAC name of 2,3-dihydroxypropyl 6-(dodecanoylamino)hexanoate (CID 101073695) is 2,3-dihydroxypropyl 6-(dodecanoylamino)hexanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 6-(dodecanoylamino)hexanoate?
The canonical SMILES for 2,3-dihydroxypropyl 6-(dodecanoylamino)hexanoate is CCCCCCCCCCCC(=O)NCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 6-(dodecanoylamino)hexanoate?
The InChIKey is LJKZZXTYOUTSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO5/c1-2-3-4-5-6-7-8-9-11-14-20(25)22-16-13-10-12-15-21(26)27-18-19(24)17-23/h19,23-24H,2-18H2,1H3,(H,22,25).
What are the key properties of 2,3-dihydroxypropyl 6-(dodecanoylamino)hexanoate?
2,3-dihydroxypropyl 6-(dodecanoylamino)hexanoate has a molecular weight of 387.56 g/mol, XLogP of 3.48, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 6-(dodecanoylamino)hexanoate is sourced from PubChem (CID 101073695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).