4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid

C13H17NO5 — CID 61481124

IUPAC4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid
SMILESCC(C)(C)CCOc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO5/c1-13(2,3)6-7-19-11-5-4-9(12(15)16)8-10(11)14(17)18/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyPCTNIJJEARRXSJ-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.11
Rot. Bonds5

About 4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid

4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid (PubChem CID 61481124) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid
PubChem CID61481124
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid
SMILESCC(C)(C)CCOc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO5/c1-13(2,3)6-7-19-11-5-4-9(12(15)16)8-10(11)14(17)18/h4-5,8H,6-7H2,1-3H3,(H,15,16)
InChIKeyPCTNIJJEARRXSJ-UHFFFAOYSA-N
XLogP3.11
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-(2-aminoethoxy)-3-nitrobenzoic acid
CID 69332360
4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid
CID 60960799
4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid
CID 43378071
[4-[4-(3,3-dimethylbutoxy)-3-nitrophenyl]phenyl] benzoate
CID 67203637
N-[[4-(3,3-dimethylbutoxy)-3-nitrophenyl]methyl]ethanamine
CID 61481455
1-(3,3-dimethylbutoxy)-2-nitrobenzene
CID 112827923
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
3-nitro-4-propoxybenzoyl chloride
CID 95732806
4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid
CID 106714283
4-(2-nitro-4-propanoylphenoxy)butanoic acid
CID 82064067
4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid
CID 65213761

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid?
The IUPAC name of 4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid (CID 61481124) is 4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid?
The canonical SMILES for 4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid is CC(C)(C)CCOc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid?
The InChIKey is PCTNIJJEARRXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-13(2,3)6-7-19-11-5-4-9(12(15)16)8-10(11)14(17)18/h4-5,8H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid?
4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid has a molecular weight of 267.28 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid is sourced from PubChem (CID 61481124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).