1,1-dihydroxypropyl 18,18,18-trihydroxyoctadecanoate

C21H42O7 — CID 141125605

IUPAC1,1-dihydroxypropyl 18,18,18-trihydroxyoctadecanoate
SMILESCCC(O)(O)OC(=O)CCCCCCCCCCCCCCCCC(O)(O)O
InChIInChI=1S/C21H42O7/c1-2-21(26,27)28-19(22)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(23,24)25/h23-27H,2-18H2,1H3
InChIKeyALWNKADMNHPSDN-UHFFFAOYSA-N
MW406.56 g/mol
LogP3.45
Rot. Bonds19

About 1,1-dihydroxypropyl 18,18,18-trihydroxyoctadecanoate

1,1-dihydroxypropyl 18,18,18-trihydroxyoctadecanoate (PubChem CID 141125605) has the molecular formula C21H42O7 and a molecular weight of 406.56 g/mol. Its IUPAC name is 1,1-dihydroxypropyl 18,18,18-trihydroxyoctadecanoate.

Molecular Properties

Compound Name1,1-dihydroxypropyl 18,18,18-trihydroxyoctadecanoate
PubChem CID141125605
Molecular FormulaC21H42O7
Molecular Weight406.56 g/mol
Exact Mass406.29
IUPAC Name1,1-dihydroxypropyl 18,18,18-trihydroxyoctadecanoate
SMILESCCC(O)(O)OC(=O)CCCCCCCCCCCCCCCCC(O)(O)O
InChIInChI=1S/C21H42O7/c1-2-21(26,27)28-19(22)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(23,24)25/h23-27H,2-18H2,1H3
InChIKeyALWNKADMNHPSDN-UHFFFAOYSA-N
XLogP3.45
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.45
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

1,1-dihydroxypropyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 141021320
1,1-dihydroxypropyl propanoate
CID 140990994
3-ethyloctan-3-yl hexadecanoate
CID 141194185
bis(17-pentyltritriacontan-17-yl) hexanedioate
CID 90428517
18-heptanoyloxyhexatriacontan-18-yl octanoate
CID 140994365
(1-hydroxy-1-octadecanoyloxypentyl) octadecanoate
CID 175544901
9-methylnonadecan-9-yl octadecanoate
CID 87086259
5-decanoyloxytridecan-5-yl decanoate
CID 141172184
4,4,4-trihydroxybutanoyl docosanoate
CID 151798877
2-methylbutan-2-yl 7-amino-7-methyloctanoate
CID 163421014
6-oxo-6-(1,1,6-trihydroxyhexoxy)hexanoic acid
CID 88746025
bis(3-methylpentan-3-yl) hexanedioate
CID 141267007

Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxypropyl 18,18,18-trihydroxyoctadecanoate?
The IUPAC name of 1,1-dihydroxypropyl 18,18,18-trihydroxyoctadecanoate (CID 141125605) is 1,1-dihydroxypropyl 18,18,18-trihydroxyoctadecanoate.
What is the SMILES notation for 1,1-dihydroxypropyl 18,18,18-trihydroxyoctadecanoate?
The canonical SMILES for 1,1-dihydroxypropyl 18,18,18-trihydroxyoctadecanoate is CCC(O)(O)OC(=O)CCCCCCCCCCCCCCCCC(O)(O)O.
What is the InChIKey of 1,1-dihydroxypropyl 18,18,18-trihydroxyoctadecanoate?
The InChIKey is ALWNKADMNHPSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O7/c1-2-21(26,27)28-19(22)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(23,24)25/h23-27H,2-18H2,1H3.
What are the key properties of 1,1-dihydroxypropyl 18,18,18-trihydroxyoctadecanoate?
1,1-dihydroxypropyl 18,18,18-trihydroxyoctadecanoate has a molecular weight of 406.56 g/mol, XLogP of 3.45, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxypropyl 18,18,18-trihydroxyoctadecanoate is sourced from PubChem (CID 141125605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).