3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate

C21H36O8 — CID 141234628

IUPAC3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate
SMILESCCCCOC(=O)C(CC(C(=O)OCCC)C(=O)OCCC)C(=O)OCCCC
InChIInChI=1S/C21H36O8/c1-5-9-13-28-20(24)17(21(25)29-14-10-6-2)15-16(18(22)26-11-7-3)19(23)27-12-8-4/h16-17H,5-15H2,1-4H3
InChIKeyOMMDTQFZLOJODZ-UHFFFAOYSA-N
MW416.51 g/mol
LogP3.20
Rot. Bonds16

About 3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate

3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate (PubChem CID 141234628) has the molecular formula C21H36O8 and a molecular weight of 416.51 g/mol. Its IUPAC name is 3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate.

Molecular Properties

Compound Name3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate
PubChem CID141234628
Molecular FormulaC21H36O8
Molecular Weight416.51 g/mol
Exact Mass416.24
IUPAC Name3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate
SMILESCCCCOC(=O)C(CC(C(=O)OCCC)C(=O)OCCC)C(=O)OCCCC
InChIInChI=1S/C21H36O8/c1-5-9-13-28-20(24)17(21(25)29-14-10-6-2)15-16(18(22)26-11-7-3)19(23)27-12-8-4/h16-17H,5-15H2,1-4H3
InChIKeyOMMDTQFZLOJODZ-UHFFFAOYSA-N
XLogP3.20
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.20
H-Bond Donors ≤ 50
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

1-O-butyl 3-O-propyl 2-ethylpropanedioate
CID 175092181
dibutyl 2-(2-oxopropyl)propanedioate
CID 130210122
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
butyl 2,2-dipropoxyacetate
CID 139936531
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
butyl 2-acetyl-3-oxobutanoate
CID 4571459
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
diicosyl 2-icosylpropanedioate
CID 139968248
butyl 2-butylhexanoate;stannane
CID 172996715
1-O-ethyl 3-O-propyl 2-propylpropanedioate
CID 175366314
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962

Frequently Asked Questions

What is the IUPAC name of 3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate?
The IUPAC name of 3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate (CID 141234628) is 3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate.
What is the SMILES notation for 3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate?
The canonical SMILES for 3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate is CCCCOC(=O)C(CC(C(=O)OCCC)C(=O)OCCC)C(=O)OCCCC.
What is the InChIKey of 3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate?
The InChIKey is OMMDTQFZLOJODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O8/c1-5-9-13-28-20(24)17(21(25)29-14-10-6-2)15-16(18(22)26-11-7-3)19(23)27-12-8-4/h16-17H,5-15H2,1-4H3.
What are the key properties of 3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate?
3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate has a molecular weight of 416.51 g/mol, XLogP of 3.20, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate is sourced from PubChem (CID 141234628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).