2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid

C14H19NO5 — CID 106714337

IUPAC2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid
SMILESCC(C)(CCCCOc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H19NO5/c1-14(2,13(16)17)9-3-4-10-20-12-7-5-11(6-8-12)15(18)19/h5-8H,3-4,9-10H2,1-2H3,(H,16,17)
InChIKeyNISXEKZDNFMWDH-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.25
Rot. Bonds8

About 2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid

2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid (PubChem CID 106714337) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid
PubChem CID106714337
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid
SMILESCC(C)(CCCCOc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H19NO5/c1-14(2,13(16)17)9-3-4-10-20-12-7-5-11(6-8-12)15(18)19/h5-8H,3-4,9-10H2,1-2H3,(H,16,17)
InChIKeyNISXEKZDNFMWDH-UHFFFAOYSA-N
XLogP3.25
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

6-(4-iodophenoxy)-2,2-dimethylhexanoic acid
CID 106714309
2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile
CID 106710452
5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
CID 13050541
6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid
CID 106714252
1-nitro-4-octadecoxybenzene
CID 4258205
6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid
CID 107668766
5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid
CID 22891666
6-(3,4-difluorophenoxy)-2,2-dimethylhexanoic acid
CID 106714320
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 65254753
2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid
CID 65260022
(2R)-2-methyl-2-(4-nitrophenoxy)butanoic acid
CID 46834518

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid?
The IUPAC name of 2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid (CID 106714337) is 2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid.
What is the SMILES notation for 2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid?
The canonical SMILES for 2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid is CC(C)(CCCCOc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid?
The InChIKey is NISXEKZDNFMWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-14(2,13(16)17)9-3-4-10-20-12-7-5-11(6-8-12)15(18)19/h5-8H,3-4,9-10H2,1-2H3,(H,16,17).
What are the key properties of 2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid?
2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid has a molecular weight of 281.31 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid is sourced from PubChem (CID 106714337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).