butan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;octane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;dihydrate

C36H72O17 — CID 160586008

IUPACbutan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;octane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;dihydrate
SMILESCCCCCCCC.CCCCO.CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H32O7.C8H18.C6H8O7.C4H10O.2H2O/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;1-3-5-7-8-6-4-2;7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-3-4-5;;/h22H,4-14H2,1-3H3;3-8H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);5H,2-4H2,1H3;2*1H2
InChIKeyAZAFQVIUBNPAGZ-UHFFFAOYSA-N
MW776.95 g/mol
LogP3.78
Rot. Bonds26

About butan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;octane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;dihydrate

butan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;octane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;dihydrate (PubChem CID 160586008) has the molecular formula C36H72O17 and a molecular weight of 776.95 g/mol. Its IUPAC name is butan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;octane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;dihydrate.

Molecular Properties

Compound Namebutan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;octane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;dihydrate
PubChem CID160586008
Molecular FormulaC36H72O17
Molecular Weight776.95 g/mol
Exact Mass776.48
IUPAC Namebutan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;octane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;dihydrate
SMILESCCCCCCCC.CCCCO.CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H32O7.C8H18.C6H8O7.C4H10O.2H2O/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;1-3-5-7-8-6-4-2;7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-3-4-5;;/h22H,4-14H2,1-3H3;3-8H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);5H,2-4H2,1H3;2*1H2
InChIKeyAZAFQVIUBNPAGZ-UHFFFAOYSA-N
XLogP3.78
TPSA314.49 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.95
LogP ≤ 53.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid
CID 54268654
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175125683
2-[2-[2-[3-(carboxymethyl)-3-hydroxy-4-(2-hydroxyethoxy)-4-oxobutanoyl]oxyethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 166905224
2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid
CID 87726394
tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 176560982

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;octane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;dihydrate?
The IUPAC name of butan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;octane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;dihydrate (CID 160586008) is butan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;octane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;dihydrate.
What is the SMILES notation for butan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;octane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;dihydrate?
The canonical SMILES for butan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;octane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;dihydrate is CCCCCCCC.CCCCO.CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC.O.O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of butan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;octane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;dihydrate?
The InChIKey is AZAFQVIUBNPAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O7.C8H18.C6H8O7.C4H10O.2H2O/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;1-3-5-7-8-6-4-2;7-3(8)1-6(13,5(11)12)2-4(9)10;1-2-3-4-5;;/h22H,4-14H2,1-3H3;3-8H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);5H,2-4H2,1H3;2*1H2.
What are the key properties of butan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;octane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;dihydrate?
butan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;octane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;dihydrate has a molecular weight of 776.95 g/mol, XLogP of 3.78, 26 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;octane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;dihydrate is sourced from PubChem (CID 160586008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).