2-methoxy-4-nitrobenzoic acid;undecanoic acid

C19H29NO7 — CID 174440051

IUPAC2-methoxy-4-nitrobenzoic acid;undecanoic acid
SMILESCCCCCCCCCCC(=O)O.COc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C11H22O2.C8H7NO5/c1-2-3-4-5-6-7-8-9-10-11(12)13;1-14-7-4-5(9(12)13)2-3-6(7)8(10)11/h2-10H2,1H3,(H,12,13);2-4H,1H3,(H,10,11)
InChIKeyKAUQLOPTHPGGFP-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.90
Rot. Bonds12

About 2-methoxy-4-nitrobenzoic acid;undecanoic acid

2-methoxy-4-nitrobenzoic acid;undecanoic acid (PubChem CID 174440051) has the molecular formula C19H29NO7 and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-methoxy-4-nitrobenzoic acid;undecanoic acid.

Molecular Properties

Compound Name2-methoxy-4-nitrobenzoic acid;undecanoic acid
PubChem CID174440051
Molecular FormulaC19H29NO7
Molecular Weight383.44 g/mol
Exact Mass383.19
IUPAC Name2-methoxy-4-nitrobenzoic acid;undecanoic acid
SMILESCCCCCCCCCCC(=O)O.COc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C11H22O2.C8H7NO5/c1-2-3-4-5-6-7-8-9-10-11(12)13;1-14-7-4-5(9(12)13)2-3-6(7)8(10)11/h2-10H2,1H3,(H,12,13);2-4H,1H3,(H,10,11)
InChIKeyKAUQLOPTHPGGFP-UHFFFAOYSA-N
XLogP4.90
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 104783294
octanoic acid;2,4,5-trimethoxybenzoic acid
CID 160972233
N-(2-methoxy-4-nitrophenyl)octadecanamide
CID 108745127
N-(2-methoxy-4-nitrophenyl)undecanamide
CID 4164516
6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid
CID 13192117
2-(heptanoylamino)-4-nitrobenzoic acid
CID 63110783
hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate
CID 68584643
2-methoxy-4-nitrobenzoate
CID 6995516
3-(2-methoxy-4-nitrophenyl)propanoic acid
CID 163661297
dodecanoic acid;nitrobenzene;zinc
CID 174895076
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
methyl 2-methoxy-4-nitrobenzoate
CID 10798535

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-nitrobenzoic acid;undecanoic acid?
The IUPAC name of 2-methoxy-4-nitrobenzoic acid;undecanoic acid (CID 174440051) is 2-methoxy-4-nitrobenzoic acid;undecanoic acid.
What is the SMILES notation for 2-methoxy-4-nitrobenzoic acid;undecanoic acid?
The canonical SMILES for 2-methoxy-4-nitrobenzoic acid;undecanoic acid is CCCCCCCCCCC(=O)O.COc1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-nitrobenzoic acid;undecanoic acid?
The InChIKey is KAUQLOPTHPGGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2.C8H7NO5/c1-2-3-4-5-6-7-8-9-10-11(12)13;1-14-7-4-5(9(12)13)2-3-6(7)8(10)11/h2-10H2,1H3,(H,12,13);2-4H,1H3,(H,10,11).
What are the key properties of 2-methoxy-4-nitrobenzoic acid;undecanoic acid?
2-methoxy-4-nitrobenzoic acid;undecanoic acid has a molecular weight of 383.44 g/mol, XLogP of 4.90, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-nitrobenzoic acid;undecanoic acid is sourced from PubChem (CID 174440051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).