4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one

C22H29F3O7 — CID 91201877

IUPAC4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one
SMILESCC(=O)C(F)(F)F.CC(C)(C)OC(=O)CCCOC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C19H26O6.C3H3F3O/c1-19(2,3)25-18(22)10-7-13-23-16(20)11-12-17(21)24-14-15-8-5-4-6-9-15;1-2(7)3(4,5)6/h4-6,8-9H,7,10-14H2,1-3H3;1H3
InChIKeyZVVMSDOZOYOOSU-UHFFFAOYSA-N
MW462.46 g/mol
LogP4.31
Rot. Bonds9

About 4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one

4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one (PubChem CID 91201877) has the molecular formula C22H29F3O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is 4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one
PubChem CID91201877
Molecular FormulaC22H29F3O7
Molecular Weight462.46 g/mol
Exact Mass462.19
IUPAC Name4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one
SMILESCC(=O)C(F)(F)F.CC(C)(C)OC(=O)CCCOC(=O)CCC(=O)OCc1ccccc1
InChIInChI=1S/C19H26O6.C3H3F3O/c1-19(2,3)25-18(22)10-7-13-23-16(20)11-12-17(21)24-14-15-8-5-4-6-9-15;1-2(7)3(4,5)6/h4-6,8-9H,7,10-14H2,1-3H3;1H3
InChIKeyZVVMSDOZOYOOSU-UHFFFAOYSA-N
XLogP4.31
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
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

benzyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetyl]oxybutanoate
CID 138698596
benzyl 4-propanoyloxybutanoate
CID 163613543
benzyl 4-(2-acetamidoacetyl)oxybutanoate
CID 126720868
4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] (2S)-2-propan-2-ylbutanedioate;methane;(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoic acid
CID 163743052
benzyl 4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 135337820
benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate
CID 160546469
benzyl carbamate;tert-butyl 3-fluoropropanoate
CID 142900650
6-O-benzyl 1-O-tert-butyl (2S)-2-amino-2-hydroxyhexanedioate
CID 175248355
benzyl 5-(trifluoromethoxy)pentanoate
CID 163279648
4-O-benzyl 1-O-octyl butanedioate
CID 528266
1-O-benzyl 8-O-tert-butyl 2-ethyloctanedioate
CID 175166959
7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate
CID 58234339

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one?
The IUPAC name of 4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one (CID 91201877) is 4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one?
The canonical SMILES for 4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one is CC(=O)C(F)(F)F.CC(C)(C)OC(=O)CCCOC(=O)CCC(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one?
The InChIKey is ZVVMSDOZOYOOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6.C3H3F3O/c1-19(2,3)25-18(22)10-7-13-23-16(20)11-12-17(21)24-14-15-8-5-4-6-9-15;1-2(7)3(4,5)6/h4-6,8-9H,7,10-14H2,1-3H3;1H3.
What are the key properties of 4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one?
4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one has a molecular weight of 462.46 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] butanedioate;1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 91201877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).