10-(3,5-dinitrobenzoyl)oxydecanoic acid

C17H22N2O8 — CID 121351031

IUPAC10-(3,5-dinitrobenzoyl)oxydecanoic acid
SMILESO=C(O)CCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H22N2O8/c20-16(21)8-6-4-2-1-3-5-7-9-27-17(22)13-10-14(18(23)24)12-15(11-13)19(25)26/h10-12H,1-9H2,(H,20,21)
InChIKeyXMAFJZBGKVWNNV-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.87
Rot. Bonds13

About 10-(3,5-dinitrobenzoyl)oxydecanoic acid

10-(3,5-dinitrobenzoyl)oxydecanoic acid (PubChem CID 121351031) has the molecular formula C17H22N2O8 and a molecular weight of 382.37 g/mol. Its IUPAC name is 10-(3,5-dinitrobenzoyl)oxydecanoic acid.

Molecular Properties

Compound Name10-(3,5-dinitrobenzoyl)oxydecanoic acid
PubChem CID121351031
Molecular FormulaC17H22N2O8
Molecular Weight382.37 g/mol
Exact Mass382.14
IUPAC Name10-(3,5-dinitrobenzoyl)oxydecanoic acid
SMILESO=C(O)CCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H22N2O8/c20-16(21)8-6-4-2-1-3-5-7-9-27-17(22)13-10-14(18(23)24)12-15(11-13)19(25)26/h10-12H,1-9H2,(H,20,21)
InChIKeyXMAFJZBGKVWNNV-UHFFFAOYSA-N
XLogP3.87
TPSA149.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

nonyl 3-bromo-5-nitrobenzoate
CID 121005183
3-[3-nitro-5-(3-sulfopropoxycarbonyl)benzoyl]oxypropane-1-sulfonic acid
CID 139970191
6-(4-bromophenyl)sulfanylhexyl 3,5-dinitrobenzoate
CID 139798351
6-(6-cyanonaphthalen-2-yl)oxyhexyl 3,5-dinitrobenzoate
CID 151895809
bis[2-(4-nitrobenzoyl)oxyethyl] nonanedioate
CID 174475254
docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid
CID 88631477
3-methoxypropyl 3-chlorosulfonyl-5-nitrobenzoate
CID 65395988
4-iodobutyl 4-nitrobenzoate
CID 11416781
2-(2,2-dimethylbutanoyloxy)ethyl 3,5-dinitrobenzoate
CID 170685915
6-[2-(4-ethoxycarbonyloxyphenyl)prop-2-enoyloxy]hexyl 3,5-dinitrobenzoate
CID 87168836
7-[(3-methyl-5-nitrobenzoyl)amino]heptanoic acid
CID 119350687
6-(6-nitrooxyhexanoyloxy)hexanoic acid
CID 155796489

Frequently Asked Questions

What is the IUPAC name of 10-(3,5-dinitrobenzoyl)oxydecanoic acid?
The IUPAC name of 10-(3,5-dinitrobenzoyl)oxydecanoic acid (CID 121351031) is 10-(3,5-dinitrobenzoyl)oxydecanoic acid.
What is the SMILES notation for 10-(3,5-dinitrobenzoyl)oxydecanoic acid?
The canonical SMILES for 10-(3,5-dinitrobenzoyl)oxydecanoic acid is O=C(O)CCCCCCCCCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 10-(3,5-dinitrobenzoyl)oxydecanoic acid?
The InChIKey is XMAFJZBGKVWNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O8/c20-16(21)8-6-4-2-1-3-5-7-9-27-17(22)13-10-14(18(23)24)12-15(11-13)19(25)26/h10-12H,1-9H2,(H,20,21).
What are the key properties of 10-(3,5-dinitrobenzoyl)oxydecanoic acid?
10-(3,5-dinitrobenzoyl)oxydecanoic acid has a molecular weight of 382.37 g/mol, XLogP of 3.87, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,5-dinitrobenzoyl)oxydecanoic acid is sourced from PubChem (CID 121351031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).