tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate

C18H34O8 — CID 141282319

IUPACtributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
SMILESCCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC.O
InChIInChI=1S/C18H32O7.H2O/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2;/h22H,4-14H2,1-3H3;1H2
InChIKeyKKIMWONZALWXMW-UHFFFAOYSA-N
MW378.46 g/mol
LogP1.70
Rot. Bonds14

About tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate

tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate (PubChem CID 141282319) has the molecular formula C18H34O8 and a molecular weight of 378.46 g/mol. Its IUPAC name is tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate.

Molecular Properties

Compound Nametributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
PubChem CID141282319
Molecular FormulaC18H34O8
Molecular Weight378.46 g/mol
Exact Mass378.23
IUPAC Nametributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
SMILESCCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC.O
InChIInChI=1S/C18H32O7.H2O/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2;/h22H,4-14H2,1-3H3;1H2
InChIKeyKKIMWONZALWXMW-UHFFFAOYSA-N
XLogP1.70
TPSA130.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
1-O-acetyl 2-O,3-O-dibutyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 18410541
azete;tributyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 174577355
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
trioctyl 1,1,2-trihydroxypropane-1,2,3-tricarboxylate
CID 87505764
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506

Frequently Asked Questions

What is the IUPAC name of tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate?
The IUPAC name of tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate (CID 141282319) is tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate.
What is the SMILES notation for tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate?
The canonical SMILES for tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate is CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC.O.
What is the InChIKey of tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate?
The InChIKey is KKIMWONZALWXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O7.H2O/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2;/h22H,4-14H2,1-3H3;1H2.
What are the key properties of tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate?
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate has a molecular weight of 378.46 g/mol, XLogP of 1.70, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate is sourced from PubChem (CID 141282319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).