[3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate

C25H32O7 — CID 71171913

IUPAC[3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate
SMILESCCCCOc1ccccc1C(=O)OCC(O)COC(=O)c1ccccc1OCCCC
InChIInChI=1S/C25H32O7/c1-3-5-15-29-22-13-9-7-11-20(22)24(27)31-17-19(26)18-32-25(28)21-12-8-10-14-23(21)30-16-6-4-2/h7-14,19,26H,3-6,15-18H2,1-2H3
InChIKeyFDMNVDWLGXPXBG-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.42
Rot. Bonds14

About [3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate

[3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate (PubChem CID 71171913) has the molecular formula C25H32O7 and a molecular weight of 444.52 g/mol. Its IUPAC name is [3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate.

Molecular Properties

Compound Name[3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate
PubChem CID71171913
Molecular FormulaC25H32O7
Molecular Weight444.52 g/mol
Exact Mass444.21
IUPAC Name[3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate
SMILESCCCCOc1ccccc1C(=O)OCC(O)COC(=O)c1ccccc1OCCCC
InChIInChI=1S/C25H32O7/c1-3-5-15-29-22-13-9-7-11-20(22)24(27)31-17-19(26)18-32-25(28)21-12-8-10-14-23(21)30-16-6-4-2/h7-14,19,26H,3-6,15-18H2,1-2H3
InChIKeyFDMNVDWLGXPXBG-UHFFFAOYSA-N
XLogP4.42
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexyl 2-butoxybenzoate
CID 70562326
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441
dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
pentyl 2-propoxybenzoate
CID 70564677
2-phenylethyl 2-butoxybenzoate
CID 141306389
carbonic acid;propyl 2-propoxybenzoate
CID 69345278
2-butoxybenzoic acid;carbonic acid
CID 137455653
dibutyl benzene-1,2-dicarboxylate
CID 69108201
zinc bis(2-butoxybenzoate)
CID 67242742
pentyl 2-[2-[di(propan-2-yl)amino]ethoxy]benzoate
CID 20563394

Frequently Asked Questions

What is the IUPAC name of [3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate?
The IUPAC name of [3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate (CID 71171913) is [3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate.
What is the SMILES notation for [3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate?
The canonical SMILES for [3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate is CCCCOc1ccccc1C(=O)OCC(O)COC(=O)c1ccccc1OCCCC.
What is the InChIKey of [3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate?
The InChIKey is FDMNVDWLGXPXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O7/c1-3-5-15-29-22-13-9-7-11-20(22)24(27)31-17-19(26)18-32-25(28)21-12-8-10-14-23(21)30-16-6-4-2/h7-14,19,26H,3-6,15-18H2,1-2H3.
What are the key properties of [3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate?
[3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate has a molecular weight of 444.52 g/mol, XLogP of 4.42, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-butoxybenzoyl)oxy-2-hydroxypropyl] 2-butoxybenzoate is sourced from PubChem (CID 71171913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).