1,2-dihydroxypropan-2-yl 2,3,16-trihydroxyhexadecanoate

C19H38O7 — CID 175402679

IUPAC1,2-dihydroxypropan-2-yl 2,3,16-trihydroxyhexadecanoate
SMILESCC(O)(CO)OC(=O)C(O)C(O)CCCCCCCCCCCCCO
InChIInChI=1S/C19H38O7/c1-19(25,15-21)26-18(24)17(23)16(22)13-11-9-7-5-3-2-4-6-8-10-12-14-20/h16-17,20-23,25H,2-15H2,1H3
InChIKeyHYXXRVCDEBJYFO-UHFFFAOYSA-N
MW378.51 g/mol
LogP1.63
Rot. Bonds17

About 1,2-dihydroxypropan-2-yl 2,3,16-trihydroxyhexadecanoate

1,2-dihydroxypropan-2-yl 2,3,16-trihydroxyhexadecanoate (PubChem CID 175402679) has the molecular formula C19H38O7 and a molecular weight of 378.51 g/mol. Its IUPAC name is 1,2-dihydroxypropan-2-yl 2,3,16-trihydroxyhexadecanoate.

Molecular Properties

Compound Name1,2-dihydroxypropan-2-yl 2,3,16-trihydroxyhexadecanoate
PubChem CID175402679
Molecular FormulaC19H38O7
Molecular Weight378.51 g/mol
Exact Mass378.26
IUPAC Name1,2-dihydroxypropan-2-yl 2,3,16-trihydroxyhexadecanoate
SMILESCC(O)(CO)OC(=O)C(O)C(O)CCCCCCCCCCCCCO
InChIInChI=1S/C19H38O7/c1-19(25,15-21)26-18(24)17(23)16(22)13-11-9-7-5-3-2-4-6-8-10-12-14-20/h16-17,20-23,25H,2-15H2,1H3
InChIKeyHYXXRVCDEBJYFO-UHFFFAOYSA-N
XLogP1.63
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3,18-trihydroxyoctadecanoate
CID 174616896
(3S)-2,3,7-trihydroxyheptanamide
CID 175399258
2,3-dihydroxynonadecanoyl 2,3-dihydroxynonadecanoate
CID 87065698
ethyl (2R,3S)-2,3-dihydroxydecanoate
CID 11107207
methyl (2S,3R)-2,3-dihydroxyhexadecanoate
CID 101007980
methyl (2S,3R)-2,3-dihydroxydodecanoate
CID 11806949
tridecane-1,4,5,13-tetrol
CID 57164237
13-methyltetradecane-1,12,13-triol
CID 90439785
16-methylheptadecane-1,15,16-triol
CID 90439756
tert-butyl (2R,3S)-3-hydroxy-2-pentylnonanoate
CID 86645806
methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate
CID 10687049
propyl 2,3-dihydroxyoctadecanoate
CID 87250808

Frequently Asked Questions

What is the IUPAC name of 1,2-dihydroxypropan-2-yl 2,3,16-trihydroxyhexadecanoate?
The IUPAC name of 1,2-dihydroxypropan-2-yl 2,3,16-trihydroxyhexadecanoate (CID 175402679) is 1,2-dihydroxypropan-2-yl 2,3,16-trihydroxyhexadecanoate.
What is the SMILES notation for 1,2-dihydroxypropan-2-yl 2,3,16-trihydroxyhexadecanoate?
The canonical SMILES for 1,2-dihydroxypropan-2-yl 2,3,16-trihydroxyhexadecanoate is CC(O)(CO)OC(=O)C(O)C(O)CCCCCCCCCCCCCO.
What is the InChIKey of 1,2-dihydroxypropan-2-yl 2,3,16-trihydroxyhexadecanoate?
The InChIKey is HYXXRVCDEBJYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O7/c1-19(25,15-21)26-18(24)17(23)16(22)13-11-9-7-5-3-2-4-6-8-10-12-14-20/h16-17,20-23,25H,2-15H2,1H3.
What are the key properties of 1,2-dihydroxypropan-2-yl 2,3,16-trihydroxyhexadecanoate?
1,2-dihydroxypropan-2-yl 2,3,16-trihydroxyhexadecanoate has a molecular weight of 378.51 g/mol, XLogP of 1.63, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dihydroxypropan-2-yl 2,3,16-trihydroxyhexadecanoate is sourced from PubChem (CID 175402679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).