6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid

C14H18ClNO5 — CID 106714283

IUPAC6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCOc1ccc(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H18ClNO5/c1-14(2,13(17)18)7-3-4-8-21-12-6-5-10(15)9-11(12)16(19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyAQRQTHOQQZKTNY-UHFFFAOYSA-N
MW315.75 g/mol
LogP3.91
Rot. Bonds8

About 6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid

6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid (PubChem CID 106714283) has the molecular formula C14H18ClNO5 and a molecular weight of 315.75 g/mol. Its IUPAC name is 6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid
PubChem CID106714283
Molecular FormulaC14H18ClNO5
Molecular Weight315.75 g/mol
Exact Mass315.09
IUPAC Name6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCOc1ccc(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H18ClNO5/c1-14(2,13(17)18)7-3-4-8-21-12-6-5-10(15)9-11(12)16(19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyAQRQTHOQQZKTNY-UHFFFAOYSA-N
XLogP3.91
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 53.91
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-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710394
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
6-(2-bromo-6-nitrophenoxy)-2,2-dimethylhexanoic acid
CID 106714386
4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid
CID 61481124
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
4-chloro-2-nitro-1-pent-4-ynoxybenzene
CID 115870869
2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid
CID 106714337
2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid
CID 43651868
4-chloro-1-(2-methylprop-2-enoxy)-2-nitrobenzene
CID 46850457
4-chloro-1-[2-(4-methoxyphenoxy)ethoxy]-2-nitrobenzene
CID 7714405
(2R)-1-(4-chloro-2-nitrophenoxy)propan-2-ol
CID 106933009

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid?
The IUPAC name of 6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid (CID 106714283) is 6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid is CC(C)(CCCCOc1ccc(Cl)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid?
The InChIKey is AQRQTHOQQZKTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5/c1-14(2,13(17)18)7-3-4-8-21-12-6-5-10(15)9-11(12)16(19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid?
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid has a molecular weight of 315.75 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanoic acid is sourced from PubChem (CID 106714283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).