ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-nitroheptanedioate

C22H39NO8 — CID 11102332

IUPACditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-nitroheptanedioate
SMILESCC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C22H39NO8/c1-19(2,3)29-16(24)10-13-22(23(27)28,14-11-17(25)30-20(4,5)6)15-12-18(26)31-21(7,8)9/h10-15H2,1-9H3
InChIKeyBPYKHOKOZSDHJI-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.37
Rot. Bonds10

About ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-nitroheptanedioate

ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-nitroheptanedioate (PubChem CID 11102332) has the molecular formula C22H39NO8 and a molecular weight of 445.55 g/mol. Its IUPAC name is ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-nitroheptanedioate.

Molecular Properties

Compound Nameditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-nitroheptanedioate
PubChem CID11102332
Molecular FormulaC22H39NO8
Molecular Weight445.55 g/mol
Exact Mass445.27
IUPAC Nameditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-nitroheptanedioate
SMILESCC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C22H39NO8/c1-19(2,3)29-16(24)10-13-22(23(27)28,14-11-17(25)30-20(4,5)6)15-12-18(26)31-21(7,8)9/h10-15H2,1-9H3
InChIKeyBPYKHOKOZSDHJI-UHFFFAOYSA-N
XLogP4.37
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 4-nitro-4-propylheptanedioate
CID 143635632
ditert-butyl 4-[[7-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-4-[3-[[1,7-bis[(2-methylpropan-2-yl)oxy]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
CID 11982030
ditert-butyl pentanedioate
CID 3016405
CID 89305747
CID 89305747
dimethyl 4,5-dimethyl-4,5-dinitrooctanedioate
CID 12714361
ditert-butyl 4-[(2-bromoacetyl)amino]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]heptanedioate
CID 24728093
tert-butyl (4R)-4-(hydroxymethyl)-6-nitrohexanoate
CID 88908359
tert-butyl 4-(hydroxymethyl)-6-nitrohexanoate
CID 90770264
ditert-butyl (2S)-2-amino-2-(2-nitrophenyl)pentanedioate
CID 175893805
tert-butyl 3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 18374585
azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate
CID 11658375
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162642491

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-nitroheptanedioate?
The IUPAC name of ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-nitroheptanedioate (CID 11102332) is ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-nitroheptanedioate.
What is the SMILES notation for ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-nitroheptanedioate?
The canonical SMILES for ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-nitroheptanedioate is CC(C)(C)OC(=O)CCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)[N+](=O)[O-].
What is the InChIKey of ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-nitroheptanedioate?
The InChIKey is BPYKHOKOZSDHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO8/c1-19(2,3)29-16(24)10-13-22(23(27)28,14-11-17(25)30-20(4,5)6)15-12-18(26)31-21(7,8)9/h10-15H2,1-9H3.
What are the key properties of ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-nitroheptanedioate?
ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-nitroheptanedioate has a molecular weight of 445.55 g/mol, XLogP of 4.37, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-nitroheptanedioate is sourced from PubChem (CID 11102332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).