1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate

C16H26O8 — CID 18410541

IUPAC1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(O)(CC(=O)OC(C)=O)C(=O)OCCCC
InChIInChI=1S/C16H26O8/c1-4-6-8-22-13(18)10-16(21,11-14(19)24-12(3)17)15(20)23-9-7-5-2/h21H,4-11H2,1-3H3
InChIKeyFHSISXMGVWEJMG-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.27
Rot. Bonds11

About 1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate

1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 18410541) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is 1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID18410541
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCOC(=O)CC(O)(CC(=O)OC(C)=O)C(=O)OCCCC
InChIInChI=1S/C16H26O8/c1-4-6-8-22-13(18)10-16(21,11-14(19)24-12(3)17)15(20)23-9-7-5-2/h21H,4-11H2,1-3H3
InChIKeyFHSISXMGVWEJMG-UHFFFAOYSA-N
XLogP1.27
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
azete;tributyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 174577355
3-acetyloxycarbonyl-3-hydroxy-5-octoxy-5-oxopentanoic acid
CID 22395602
tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 176560982
butan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;octane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;dihydrate
CID 160586008
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
butyl 3-hydroxy-3-methylbutanoate
CID 54482919
butyl 3,3-dihydroxybutanoate
CID 166790981
1-O,3-O-diheptyl 2-O-(2-methylhexyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 155602600
2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 87073553

Frequently Asked Questions

What is the IUPAC name of 1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of 1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate (CID 18410541) is 1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate is CCCCOC(=O)CC(O)(CC(=O)OC(C)=O)C(=O)OCCCC.
What is the InChIKey of 1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is FHSISXMGVWEJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O8/c1-4-6-8-22-13(18)10-16(21,11-14(19)24-12(3)17)15(20)23-9-7-5-2/h21H,4-11H2,1-3H3.
What are the key properties of 1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate?
1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 346.38 g/mol, XLogP of 1.27, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 18410541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).