1-(2,3-dihydroxypropoxy)heptadecan-2-yl acetate

C22H44O5 — CID 71438623

IUPAC1-(2,3-dihydroxypropoxy)heptadecan-2-yl acetate
SMILESCCCCCCCCCCCCCCCC(COCC(O)CO)OC(C)=O
InChIInChI=1S/C22H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(27-20(2)24)19-26-18-21(25)17-23/h21-23,25H,3-19H2,1-2H3
InChIKeyCEHHUPMMFUKLDP-UHFFFAOYSA-N
MW388.59 g/mol
LogP4.77
Rot. Bonds20

About 1-(2,3-dihydroxypropoxy)heptadecan-2-yl acetate

1-(2,3-dihydroxypropoxy)heptadecan-2-yl acetate (PubChem CID 71438623) has the molecular formula C22H44O5 and a molecular weight of 388.59 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropoxy)heptadecan-2-yl acetate.

Molecular Properties

Compound Name1-(2,3-dihydroxypropoxy)heptadecan-2-yl acetate
PubChem CID71438623
Molecular FormulaC22H44O5
Molecular Weight388.59 g/mol
Exact Mass388.32
IUPAC Name1-(2,3-dihydroxypropoxy)heptadecan-2-yl acetate
SMILESCCCCCCCCCCCCCCCC(COCC(O)CO)OC(C)=O
InChIInChI=1S/C22H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(27-20(2)24)19-26-18-21(25)17-23/h21-23,25H,3-19H2,1-2H3
InChIKeyCEHHUPMMFUKLDP-UHFFFAOYSA-N
XLogP4.77
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

disodium;1-(2-acetyloxydodecoxy)dodecan-2-yl acetate;hydride
CID 173093071
(2R)-3-[(2S)-2-methoxyhexadecoxy]propane-1,2-diol
CID 11057128
3-(2,3-dihydroxypropoxy)propane-1,2-diol;octan-3-yl hexadecanoate
CID 174492103
3-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol
CID 174724990
(2S)-3-[(2R)-2-hydroxynonadecoxy]propane-1,2-diol
CID 137323866
(2S)-3-[(2R)-2-hydroxytetradecoxy]propane-1,2-diol
CID 137323862
16-hydroxyhexadecan-8-yl acetate
CID 175427631
[(3S)-nonan-3-yl] acetate
CID 76967958
1,3-dihydroxypropan-2-yl 3-acetyloxy-8-hydroxyoctadecanoate
CID 163041270
3-icosan-7-yloxypropane-1,2-diol
CID 22013131
3-hexadecan-6-yloxypropane-1,2-diol
CID 89303586
3-(2-ethyloctoxy)propane-1,2-diol
CID 23105906

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroxypropoxy)heptadecan-2-yl acetate?
The IUPAC name of 1-(2,3-dihydroxypropoxy)heptadecan-2-yl acetate (CID 71438623) is 1-(2,3-dihydroxypropoxy)heptadecan-2-yl acetate.
What is the SMILES notation for 1-(2,3-dihydroxypropoxy)heptadecan-2-yl acetate?
The canonical SMILES for 1-(2,3-dihydroxypropoxy)heptadecan-2-yl acetate is CCCCCCCCCCCCCCCC(COCC(O)CO)OC(C)=O.
What is the InChIKey of 1-(2,3-dihydroxypropoxy)heptadecan-2-yl acetate?
The InChIKey is CEHHUPMMFUKLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(27-20(2)24)19-26-18-21(25)17-23/h21-23,25H,3-19H2,1-2H3.
What are the key properties of 1-(2,3-dihydroxypropoxy)heptadecan-2-yl acetate?
1-(2,3-dihydroxypropoxy)heptadecan-2-yl acetate has a molecular weight of 388.59 g/mol, XLogP of 4.77, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropoxy)heptadecan-2-yl acetate is sourced from PubChem (CID 71438623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).