ditert-butyl 4-nitro-4-propylheptanedioate

C18H33NO6 — CID 143635632

IUPACditert-butyl 4-nitro-4-propylheptanedioate
SMILESCCCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C18H33NO6/c1-8-11-18(19(22)23,12-9-14(20)24-16(2,3)4)13-10-15(21)25-17(5,6)7/h8-13H2,1-7H3
InChIKeyUBMJHXXHMRXIOH-UHFFFAOYSA-N
MW359.46 g/mol
LogP4.05
Rot. Bonds9

About ditert-butyl 4-nitro-4-propylheptanedioate

ditert-butyl 4-nitro-4-propylheptanedioate (PubChem CID 143635632) has the molecular formula C18H33NO6 and a molecular weight of 359.46 g/mol. Its IUPAC name is ditert-butyl 4-nitro-4-propylheptanedioate.

Molecular Properties

Compound Nameditert-butyl 4-nitro-4-propylheptanedioate
PubChem CID143635632
Molecular FormulaC18H33NO6
Molecular Weight359.46 g/mol
Exact Mass359.23
IUPAC Nameditert-butyl 4-nitro-4-propylheptanedioate
SMILESCCCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C18H33NO6/c1-8-11-18(19(22)23,12-9-14(20)24-16(2,3)4)13-10-15(21)25-17(5,6)7/h8-13H2,1-7H3
InChIKeyUBMJHXXHMRXIOH-UHFFFAOYSA-N
XLogP4.05
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-nitroheptanedioate
CID 11102332
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
tert-butyl octacosanoate
CID 174872722
tert-butyl pentanoate;hydrazine
CID 174371267
ditert-butyl pentanedioate
CID 3016405
ditert-butyl 2,2-dipropylpropanedioate
CID 174748782
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
CID 89305747
CID 89305747
dimethyl 4,5-dimethyl-4,5-dinitrooctanedioate
CID 12714361

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-nitro-4-propylheptanedioate?
The IUPAC name of ditert-butyl 4-nitro-4-propylheptanedioate (CID 143635632) is ditert-butyl 4-nitro-4-propylheptanedioate.
What is the SMILES notation for ditert-butyl 4-nitro-4-propylheptanedioate?
The canonical SMILES for ditert-butyl 4-nitro-4-propylheptanedioate is CCCC(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)[N+](=O)[O-].
What is the InChIKey of ditert-butyl 4-nitro-4-propylheptanedioate?
The InChIKey is UBMJHXXHMRXIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO6/c1-8-11-18(19(22)23,12-9-14(20)24-16(2,3)4)13-10-15(21)25-17(5,6)7/h8-13H2,1-7H3.
What are the key properties of ditert-butyl 4-nitro-4-propylheptanedioate?
ditert-butyl 4-nitro-4-propylheptanedioate has a molecular weight of 359.46 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-nitro-4-propylheptanedioate is sourced from PubChem (CID 143635632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).