5-nitro-2-tetradecoxyphenol

C20H33NO4 — CID 19747178

IUPAC5-nitro-2-tetradecoxyphenol
SMILESCCCCCCCCCCCCCCOc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C20H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25-20-15-14-18(21(23)24)17-19(20)22/h14-15,17,22H,2-13,16H2,1H3
InChIKeyOIGSVMXJHSWVKN-UHFFFAOYSA-N
MW351.49 g/mol
LogP6.38
Rot. Bonds15

About 5-nitro-2-tetradecoxyphenol

5-nitro-2-tetradecoxyphenol (PubChem CID 19747178) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is 5-nitro-2-tetradecoxyphenol.

Molecular Properties

Compound Name5-nitro-2-tetradecoxyphenol
PubChem CID19747178
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name5-nitro-2-tetradecoxyphenol
SMILESCCCCCCCCCCCCCCOc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C20H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25-20-15-14-18(21(23)24)17-19(20)22/h14-15,17,22H,2-13,16H2,1H3
InChIKeyOIGSVMXJHSWVKN-UHFFFAOYSA-N
XLogP6.38
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 56.38
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

2-butoxy-5-nitrophenol
CID 141158099
1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
CID 86624358
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
2-decoxy-5-nitrobenzaldehyde
CID 25058968
1-heptoxy-2-(methoxymethyl)-4-nitrobenzene
CID 125465341
2-(bromomethyl)-4-nitro-1-nonoxybenzene
CID 3536348
hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
N,N-diethyl-2-hexadecoxy-5-nitrobenzamide
CID 54545678
4-nonoxybenzene-1,3-diol
CID 66563301
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927
2-[5-(2-hydroxy-4-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 154108109

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-tetradecoxyphenol?
The IUPAC name of 5-nitro-2-tetradecoxyphenol (CID 19747178) is 5-nitro-2-tetradecoxyphenol.
What is the SMILES notation for 5-nitro-2-tetradecoxyphenol?
The canonical SMILES for 5-nitro-2-tetradecoxyphenol is CCCCCCCCCCCCCCOc1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of 5-nitro-2-tetradecoxyphenol?
The InChIKey is OIGSVMXJHSWVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25-20-15-14-18(21(23)24)17-19(20)22/h14-15,17,22H,2-13,16H2,1H3.
What are the key properties of 5-nitro-2-tetradecoxyphenol?
5-nitro-2-tetradecoxyphenol has a molecular weight of 351.49 g/mol, XLogP of 6.38, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-tetradecoxyphenol is sourced from PubChem (CID 19747178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).