tert-butyl 4-[10-(2,5-dioxopyrrolidin-1-yl)oxy-10-oxodecoxy]benzoate;10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoic acid

C46H67NO12 — CID 87125734

IUPACtert-butyl 4-[10-(2,5-dioxopyrrolidin-1-yl)oxy-10-oxodecoxy]benzoate;10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoic acid
SMILESCC(C)(C)OC(=O)c1ccc(OCCCCCCCCCC(=O)O)cc1.CC(C)(C)OC(=O)c1ccc(OCCCCCCCCCC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C25H35NO7.C21H32O5/c1-25(2,3)32-24(30)19-12-14-20(15-13-19)31-18-10-8-6-4-5-7-9-11-23(29)33-26-21(27)16-17-22(26)28;1-21(2,3)26-20(24)17-12-14-18(15-13-17)25-16-10-8-6-4-5-7-9-11-19(22)23/h12-15H,4-11,16-18H2,1-3H3;12-15H,4-11,16H2,1-3H3,(H,22,23)
InChIKeyKHNLCRFPQCKTFJ-UHFFFAOYSA-N
MW826.04 g/mol
LogP9.97
Rot. Bonds25

About tert-butyl 4-[10-(2,5-dioxopyrrolidin-1-yl)oxy-10-oxodecoxy]benzoate;10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoic acid

tert-butyl 4-[10-(2,5-dioxopyrrolidin-1-yl)oxy-10-oxodecoxy]benzoate;10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoic acid (PubChem CID 87125734) has the molecular formula C46H67NO12 and a molecular weight of 826.04 g/mol. Its IUPAC name is tert-butyl 4-[10-(2,5-dioxopyrrolidin-1-yl)oxy-10-oxodecoxy]benzoate;10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoic acid.

Molecular Properties

Compound Nametert-butyl 4-[10-(2,5-dioxopyrrolidin-1-yl)oxy-10-oxodecoxy]benzoate;10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoic acid
PubChem CID87125734
Molecular FormulaC46H67NO12
Molecular Weight826.04 g/mol
Exact Mass825.47
IUPAC Nametert-butyl 4-[10-(2,5-dioxopyrrolidin-1-yl)oxy-10-oxodecoxy]benzoate;10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoic acid
SMILESCC(C)(C)OC(=O)c1ccc(OCCCCCCCCCC(=O)O)cc1.CC(C)(C)OC(=O)c1ccc(OCCCCCCCCCC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C25H35NO7.C21H32O5/c1-25(2,3)32-24(30)19-12-14-20(15-13-19)31-18-10-8-6-4-5-7-9-11-23(29)33-26-21(27)16-17-22(26)28;1-21(2,3)26-20(24)17-12-14-18(15-13-17)25-16-10-8-6-4-5-7-9-11-19(22)23/h12-15H,4-11,16-18H2,1-3H3;12-15H,4-11,16H2,1-3H3,(H,22,23)
InChIKeyKHNLCRFPQCKTFJ-UHFFFAOYSA-N
XLogP9.97
TPSA172.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.04
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[10-(2,5-dioxopyrrolidin-1-yl)oxy-10-oxodecoxy]benzoate;10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[11-(2,5-dioxopyrrolidin-1-yl)oxy-11-oxoundecyl]benzoate;4-[11-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]undecanoylamino]butanoic acid
CID 87617734
1-O-tert-butyl 19-O-(2,5-dioxopyrrolidin-1-yl) nonadecanedioate
CID 133081009
1-O-tert-butyl 14-O-(2,5-dioxopyrrolidin-1-yl) tetradecanedioate
CID 87253097
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
(2,5-dioxopyrrolidin-1-yl) 4-(4-heptoxyphenyl)benzoate
CID 19969049
16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid
CID 67306887
(2,5-dioxopyrrolidin-1-yl) 4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoate;4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoic acid
CID 158084987
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
(2,5-dioxopyrrolidin-1-yl) 4-[4-[[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutoxy]phenyl]-hydroxy-(4-methoxyphenyl)methyl]phenoxy]butanoate
CID 23069524
(2,5-dioxopyrrolidin-1-yl) 7-methoxyheptanoate
CID 90394451
(2,5-dioxopyrrolidin-1-yl) 6-(4-chloro-3,5-dimethylphenoxy)hexanoate
CID 10270350

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[10-(2,5-dioxopyrrolidin-1-yl)oxy-10-oxodecoxy]benzoate;10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoic acid?
The IUPAC name of tert-butyl 4-[10-(2,5-dioxopyrrolidin-1-yl)oxy-10-oxodecoxy]benzoate;10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoic acid (CID 87125734) is tert-butyl 4-[10-(2,5-dioxopyrrolidin-1-yl)oxy-10-oxodecoxy]benzoate;10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoic acid.
What is the SMILES notation for tert-butyl 4-[10-(2,5-dioxopyrrolidin-1-yl)oxy-10-oxodecoxy]benzoate;10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoic acid?
The canonical SMILES for tert-butyl 4-[10-(2,5-dioxopyrrolidin-1-yl)oxy-10-oxodecoxy]benzoate;10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoic acid is CC(C)(C)OC(=O)c1ccc(OCCCCCCCCCC(=O)O)cc1.CC(C)(C)OC(=O)c1ccc(OCCCCCCCCCC(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of tert-butyl 4-[10-(2,5-dioxopyrrolidin-1-yl)oxy-10-oxodecoxy]benzoate;10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoic acid?
The InChIKey is KHNLCRFPQCKTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO7.C21H32O5/c1-25(2,3)32-24(30)19-12-14-20(15-13-19)31-18-10-8-6-4-5-7-9-11-23(29)33-26-21(27)16-17-22(26)28;1-21(2,3)26-20(24)17-12-14-18(15-13-17)25-16-10-8-6-4-5-7-9-11-19(22)23/h12-15H,4-11,16-18H2,1-3H3;12-15H,4-11,16H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl 4-[10-(2,5-dioxopyrrolidin-1-yl)oxy-10-oxodecoxy]benzoate;10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoic acid?
tert-butyl 4-[10-(2,5-dioxopyrrolidin-1-yl)oxy-10-oxodecoxy]benzoate;10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoic acid has a molecular weight of 826.04 g/mol, XLogP of 9.97, 25 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[10-(2,5-dioxopyrrolidin-1-yl)oxy-10-oxodecoxy]benzoate;10-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]decanoic acid is sourced from PubChem (CID 87125734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).