2-(2,3-dihydroxypropyl)octadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid

C27H49O11- — CID 22378403

IUPAC2-(2,3-dihydroxypropyl)octadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCC(CC(O)CO)C(=O)[O-].O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H42O4.C6H8O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21(24)25)17-20(23)18-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h19-20,22-23H,2-18H2,1H3,(H,24,25);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-1
InChIKeyBIHMAMDQIBRUNC-UHFFFAOYSA-M
MW549.68 g/mol
LogP2.72
Rot. Bonds24

About 2-(2,3-dihydroxypropyl)octadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid

2-(2,3-dihydroxypropyl)octadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 22378403) has the molecular formula C27H49O11- and a molecular weight of 549.68 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropyl)octadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropyl)octadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID22378403
Molecular FormulaC27H49O11-
Molecular Weight549.68 g/mol
Exact Mass549.33
IUPAC Name2-(2,3-dihydroxypropyl)octadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCC(CC(O)CO)C(=O)[O-].O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H42O4.C6H8O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21(24)25)17-20(23)18-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h19-20,22-23H,2-18H2,1H3,(H,24,25);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-1
InChIKeyBIHMAMDQIBRUNC-UHFFFAOYSA-M
XLogP2.72
TPSA212.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 52.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 12629
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CID 9876029
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Triisostearyl Citrate
CID 25263528
(3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylic acid
CID 5460247
5-Methyl hydrogen 3-C-carboxy-2,4-dideoxy-2-tetradecylpentarate
CID 193112
Trihexyldecyl Citrate
CID 91864449
Polyglyceryl-3 Dicitrate/Stearate
CID 154824287
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, ester with 1,2,3-propanetriol monooctadecanoate
CID 62110
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-triisodecyl ester
CID 23434422
1,2,3-Heptadecanetricarboxylic acid, 2-hydroxy-
CID 12313491

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropyl)octadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-(2,3-dihydroxypropyl)octadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 22378403) is 2-(2,3-dihydroxypropyl)octadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropyl)octadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-(2,3-dihydroxypropyl)octadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid is CCCCCCCCCCCCCCCCC(CC(O)CO)C(=O)[O-].O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(2,3-dihydroxypropyl)octadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is BIHMAMDQIBRUNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H42O4.C6H8O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21(24)25)17-20(23)18-22;7-3(8)1-6(13,5(11)12)2-4(9)10/h19-20,22-23H,2-18H2,1H3,(H,24,25);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-1.
What are the key properties of 2-(2,3-dihydroxypropyl)octadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-(2,3-dihydroxypropyl)octadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 549.68 g/mol, XLogP of 2.72, 24 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropyl)octadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 22378403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).