1,3-dihydroxypropan-2-yl 3-acetyloxy-8-hydroxyoctadecanoate

C23H44O7 — CID 163041270

IUPAC1,3-dihydroxypropan-2-yl 3-acetyloxy-8-hydroxyoctadecanoate
SMILESCCCCCCCCCCC(O)CCCCC(CC(=O)OC(CO)CO)OC(C)=O
InChIInChI=1S/C23H44O7/c1-3-4-5-6-7-8-9-10-13-20(27)14-11-12-15-21(29-19(2)26)16-23(28)30-22(17-24)18-25/h20-22,24-25,27H,3-18H2,1-2H3
InChIKeyDSKGBOBNMWMTHB-UHFFFAOYSA-N
MW432.60 g/mol
LogP3.66
Rot. Bonds20

About 1,3-dihydroxypropan-2-yl 3-acetyloxy-8-hydroxyoctadecanoate

1,3-dihydroxypropan-2-yl 3-acetyloxy-8-hydroxyoctadecanoate (PubChem CID 163041270) has the molecular formula C23H44O7 and a molecular weight of 432.60 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 3-acetyloxy-8-hydroxyoctadecanoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 3-acetyloxy-8-hydroxyoctadecanoate
PubChem CID163041270
Molecular FormulaC23H44O7
Molecular Weight432.60 g/mol
Exact Mass432.31
IUPAC Name1,3-dihydroxypropan-2-yl 3-acetyloxy-8-hydroxyoctadecanoate
SMILESCCCCCCCCCCC(O)CCCCC(CC(=O)OC(CO)CO)OC(C)=O
InChIInChI=1S/C23H44O7/c1-3-4-5-6-7-8-9-10-13-20(27)14-11-12-15-21(29-19(2)26)16-23(28)30-22(17-24)18-25/h20-22,24-25,27H,3-18H2,1-2H3
InChIKeyDSKGBOBNMWMTHB-UHFFFAOYSA-N
XLogP3.66
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1-acetyloxy-3-hydroxypropan-2-yl) 3,7-diacetyloxyoctadecanoate
CID 162881509
3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid
CID 171337257
3-(3-hydroxyoctadecanoyloxy)decanoic acid
CID 175031364
3-(3-hydroxydecanoyloxy)tetradecanoic acid
CID 139584018
3-(3-hydroxydecanoyloxy)hexadecanoic acid
CID 139584015
(3R)-3-acetyloxynonanoic acid
CID 54016264
1-(2,3-dihydroxypropoxy)heptadecan-2-yl acetate
CID 71438623
(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3-acetyloxy-5-[(3R,5R)-3,5-diacetyloxydecanoyl]oxydecanoyl]oxydecanoyl]oxydecanoic acid
CID 10629760
ditridecan-7-yl 7-hydroxytridecanedioate
CID 166055317
16-hydroxyhexadecan-8-yl acetate
CID 175427631
[(3S)-nonan-3-yl] acetate
CID 76967958
3-(3,11-dihydroxytetradecanoyloxy)-11-hydroxytetradecanoic acid
CID 90927786

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 3-acetyloxy-8-hydroxyoctadecanoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 3-acetyloxy-8-hydroxyoctadecanoate (CID 163041270) is 1,3-dihydroxypropan-2-yl 3-acetyloxy-8-hydroxyoctadecanoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 3-acetyloxy-8-hydroxyoctadecanoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 3-acetyloxy-8-hydroxyoctadecanoate is CCCCCCCCCCC(O)CCCCC(CC(=O)OC(CO)CO)OC(C)=O.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 3-acetyloxy-8-hydroxyoctadecanoate?
The InChIKey is DSKGBOBNMWMTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O7/c1-3-4-5-6-7-8-9-10-13-20(27)14-11-12-15-21(29-19(2)26)16-23(28)30-22(17-24)18-25/h20-22,24-25,27H,3-18H2,1-2H3.
What are the key properties of 1,3-dihydroxypropan-2-yl 3-acetyloxy-8-hydroxyoctadecanoate?
1,3-dihydroxypropan-2-yl 3-acetyloxy-8-hydroxyoctadecanoate has a molecular weight of 432.60 g/mol, XLogP of 3.66, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 3-acetyloxy-8-hydroxyoctadecanoate is sourced from PubChem (CID 163041270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).