dibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate

C28H38O6 — CID 139989393

IUPACdibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate
SMILESCCC(C)OC(=O)C(CC)(Oc1ccccc1)C(CC)(Oc1ccccc1)C(=O)OC(C)CC
InChIInChI=1S/C28H38O6/c1-7-21(5)31-25(29)27(9-3,33-23-17-13-11-14-18-23)28(10-4,26(30)32-22(6)8-2)34-24-19-15-12-16-20-24/h11-22H,7-10H2,1-6H3
InChIKeyUFMVFDNYGZXTOX-UHFFFAOYSA-N
MW470.61 g/mol
LogP6.13
Rot. Bonds13

About dibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate

dibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate (PubChem CID 139989393) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is dibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate.

Molecular Properties

Compound Namedibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate
PubChem CID139989393
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Namedibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate
SMILESCCC(C)OC(=O)C(CC)(Oc1ccccc1)C(CC)(Oc1ccccc1)C(=O)OC(C)CC
InChIInChI=1S/C28H38O6/c1-7-21(5)31-25(29)27(9-3,33-23-17-13-11-14-18-23)28(10-4,26(30)32-22(6)8-2)34-24-19-15-12-16-20-24/h11-22H,7-10H2,1-6H3
InChIKeyUFMVFDNYGZXTOX-UHFFFAOYSA-N
XLogP6.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dipropyl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989411
butan-2-yl 3-methyl-2-phenoxybutanoate
CID 166438385
dipentyl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989450
2,2-dibenzyl-3-butan-2-yloxy-3-oxopropanoic acid
CID 70386018
3-O-benzyl 1-O-butan-2-yl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
CID 156762066
3-butan-2-yloxy-2-methyl-3-oxo-2-(3-phenoxyphenyl)propanoic acid
CID 70528205
butan-2-yl 2-amino-2-phenylacetate;hydrochloride
CID 139951083
2-(4-bromophenoxy)-3-butan-2-yloxy-2-(hydroxymethyl)-3-oxopropanoic acid
CID 68671812
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
2,2-diphenoxybutanoic acid
CID 159827255
2-butan-2-yloxycarbonyl-6-phenoxyhexanoic acid
CID 70556518
2-bromo-3-butan-2-yloxy-2-(4-methylphenyl)-3-oxopropanoic acid
CID 70575275

Frequently Asked Questions

What is the IUPAC name of dibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate?
The IUPAC name of dibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate (CID 139989393) is dibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate.
What is the SMILES notation for dibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate?
The canonical SMILES for dibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate is CCC(C)OC(=O)C(CC)(Oc1ccccc1)C(CC)(Oc1ccccc1)C(=O)OC(C)CC.
What is the InChIKey of dibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate?
The InChIKey is UFMVFDNYGZXTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O6/c1-7-21(5)31-25(29)27(9-3,33-23-17-13-11-14-18-23)28(10-4,26(30)32-22(6)8-2)34-24-19-15-12-16-20-24/h11-22H,7-10H2,1-6H3.
What are the key properties of dibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate?
dibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate has a molecular weight of 470.61 g/mol, XLogP of 6.13, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate is sourced from PubChem (CID 139989393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).