3-O-(3-hydroxybutyl) 1-O,2-O-dipentyl butane-1,2,3-tricarboxylate

C21H38O7 — CID 101279037

IUPAC3-O-(3-hydroxybutyl) 1-O,2-O-dipentyl butane-1,2,3-tricarboxylate
SMILESCCCCCOC(=O)CC(C(=O)OCCCCC)C(C)C(=O)OCCC(C)O
InChIInChI=1S/C21H38O7/c1-5-7-9-12-26-19(23)15-18(21(25)27-13-10-8-6-2)17(4)20(24)28-14-11-16(3)22/h16-18,22H,5-15H2,1-4H3
InChIKeyZICYFEHNNHAUCQ-UHFFFAOYSA-N
MW402.53 g/mol
LogP3.41
Rot. Bonds16

About 3-O-(3-hydroxybutyl) 1-O,2-O-dipentyl butane-1,2,3-tricarboxylate

3-O-(3-hydroxybutyl) 1-O,2-O-dipentyl butane-1,2,3-tricarboxylate (PubChem CID 101279037) has the molecular formula C21H38O7 and a molecular weight of 402.53 g/mol. Its IUPAC name is 3-O-(3-hydroxybutyl) 1-O,2-O-dipentyl butane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name3-O-(3-hydroxybutyl) 1-O,2-O-dipentyl butane-1,2,3-tricarboxylate
PubChem CID101279037
Molecular FormulaC21H38O7
Molecular Weight402.53 g/mol
Exact Mass402.26
IUPAC Name3-O-(3-hydroxybutyl) 1-O,2-O-dipentyl butane-1,2,3-tricarboxylate
SMILESCCCCCOC(=O)CC(C(=O)OCCCCC)C(C)C(=O)OCCC(C)O
InChIInChI=1S/C21H38O7/c1-5-7-9-12-26-19(23)15-18(21(25)27-13-10-8-6-2)17(4)20(24)28-14-11-16(3)22/h16-18,22H,5-15H2,1-4H3
InChIKeyZICYFEHNNHAUCQ-UHFFFAOYSA-N
XLogP3.41
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.41
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

1-O,3-O-diheptyl 2-O-(2-hydroxypropyl) butane-1,2,3-tricarboxylate
CID 101278999
1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate
CID 101279047
1-O,3-O-diheptyl 2-O-(2-hydroxybutyl) butane-1,2,3-tricarboxylate
CID 101279023
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
dodecyl 3-hydroxybutanoate
CID 18955122
1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane
CID 159653513
1-O,3-O-dibutyl 2-O-[2-(2-hydroxyethoxy)ethyl] butane-1,2,3-tricarboxylate
CID 101278972
2-(1-hexoxy-1-oxopropan-2-yl)hexanoic acid
CID 141208377
pentyl 4,4-dihydroxy-3-methylbutanoate
CID 89428735
2,3-dimethyl-4-oxo-4-pentoxybutanoic acid
CID 23514768
dipropyl 2-heptan-2-ylbutanedioate
CID 174544236
decyl 3-hydroxybutanoate;2-methylbutan-2-ol
CID 91428720

Frequently Asked Questions

What is the IUPAC name of 3-O-(3-hydroxybutyl) 1-O,2-O-dipentyl butane-1,2,3-tricarboxylate?
The IUPAC name of 3-O-(3-hydroxybutyl) 1-O,2-O-dipentyl butane-1,2,3-tricarboxylate (CID 101279037) is 3-O-(3-hydroxybutyl) 1-O,2-O-dipentyl butane-1,2,3-tricarboxylate.
What is the SMILES notation for 3-O-(3-hydroxybutyl) 1-O,2-O-dipentyl butane-1,2,3-tricarboxylate?
The canonical SMILES for 3-O-(3-hydroxybutyl) 1-O,2-O-dipentyl butane-1,2,3-tricarboxylate is CCCCCOC(=O)CC(C(=O)OCCCCC)C(C)C(=O)OCCC(C)O.
What is the InChIKey of 3-O-(3-hydroxybutyl) 1-O,2-O-dipentyl butane-1,2,3-tricarboxylate?
The InChIKey is ZICYFEHNNHAUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O7/c1-5-7-9-12-26-19(23)15-18(21(25)27-13-10-8-6-2)17(4)20(24)28-14-11-16(3)22/h16-18,22H,5-15H2,1-4H3.
What are the key properties of 3-O-(3-hydroxybutyl) 1-O,2-O-dipentyl butane-1,2,3-tricarboxylate?
3-O-(3-hydroxybutyl) 1-O,2-O-dipentyl butane-1,2,3-tricarboxylate has a molecular weight of 402.53 g/mol, XLogP of 3.41, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(3-hydroxybutyl) 1-O,2-O-dipentyl butane-1,2,3-tricarboxylate is sourced from PubChem (CID 101279037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).