2,3-ditert-butyl-4-nitroheptanedioic acid

C15H27NO6 — CID 88663328

IUPAC2,3-ditert-butyl-4-nitroheptanedioic acid
SMILESCC(C)(C)C(C(=O)O)C(C(CCC(=O)O)[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C15H27NO6/c1-14(2,3)11(12(13(19)20)15(4,5)6)9(16(21)22)7-8-10(17)18/h9,11-12H,7-8H2,1-6H3,(H,17,18)(H,19,20)
InChIKeyQSPKMTWNFNEJOE-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.91
Rot. Bonds7

About 2,3-ditert-butyl-4-nitroheptanedioic acid

2,3-ditert-butyl-4-nitroheptanedioic acid (PubChem CID 88663328) has the molecular formula C15H27NO6 and a molecular weight of 317.38 g/mol. Its IUPAC name is 2,3-ditert-butyl-4-nitroheptanedioic acid.

Molecular Properties

Compound Name2,3-ditert-butyl-4-nitroheptanedioic acid
PubChem CID88663328
Molecular FormulaC15H27NO6
Molecular Weight317.38 g/mol
Exact Mass317.18
IUPAC Name2,3-ditert-butyl-4-nitroheptanedioic acid
SMILESCC(C)(C)C(C(=O)O)C(C(CCC(=O)O)[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C15H27NO6/c1-14(2,3)11(12(13(19)20)15(4,5)6)9(16(21)22)7-8-10(17)18/h9,11-12H,7-8H2,1-6H3,(H,17,18)(H,19,20)
InChIKeyQSPKMTWNFNEJOE-UHFFFAOYSA-N
XLogP2.91
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3-ditert-butyl-4-nitroheptanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-4-nitrooxyhexanoic acid
CID 87960888
4,4-bis(4-nitrophenyl)butanoic acid
CID 57006475
4-acetyl-5,5-dimethylhexanoic acid
CID 163730039
3-tert-butyl-2,2-diethylhexanedioic acid
CID 175491326
2-ethyl-3,5-dinitropentanoic acid
CID 20534546
2,2-dimethylpentane-1,3,5-tricarboxylic acid
CID 2802949
5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 15186645
4-(4-nitrophenyl)-4-phenylbutanoic acid
CID 70520346
7-ethoxy-4-nitro-7-oxo-5-phenylheptanoic acid
CID 69457422
(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid;(2S)-2-aminopentanedioic acid
CID 87642658
10-hydroxy-9-nitroicosanoic acid
CID 89267171
2-(1,1-dihydroxyethylamino)pentanedioic acid
CID 87961952

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-4-nitroheptanedioic acid?
The IUPAC name of 2,3-ditert-butyl-4-nitroheptanedioic acid (CID 88663328) is 2,3-ditert-butyl-4-nitroheptanedioic acid.
What is the SMILES notation for 2,3-ditert-butyl-4-nitroheptanedioic acid?
The canonical SMILES for 2,3-ditert-butyl-4-nitroheptanedioic acid is CC(C)(C)C(C(=O)O)C(C(CCC(=O)O)[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of 2,3-ditert-butyl-4-nitroheptanedioic acid?
The InChIKey is QSPKMTWNFNEJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO6/c1-14(2,3)11(12(13(19)20)15(4,5)6)9(16(21)22)7-8-10(17)18/h9,11-12H,7-8H2,1-6H3,(H,17,18)(H,19,20).
What are the key properties of 2,3-ditert-butyl-4-nitroheptanedioic acid?
2,3-ditert-butyl-4-nitroheptanedioic acid has a molecular weight of 317.38 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-4-nitroheptanedioic acid is sourced from PubChem (CID 88663328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).