ethyl 2-(3-nitrophenoxy)tetradecanoate

C22H35NO5 — CID 14122414

IUPACethyl 2-(3-nitrophenoxy)tetradecanoate
SMILESCCCCCCCCCCCCC(Oc1cccc([N+](=O)[O-])c1)C(=O)OCC
InChIInChI=1S/C22H35NO5/c1-3-5-6-7-8-9-10-11-12-13-17-21(22(24)27-4-2)28-20-16-14-15-19(18-20)23(25)26/h14-16,18,21H,3-13,17H2,1-2H3
InChIKeyWKYBRYQOMQJXFS-UHFFFAOYSA-N
MW393.52 g/mol
LogP6.22
Rot. Bonds16

About ethyl 2-(3-nitrophenoxy)tetradecanoate

ethyl 2-(3-nitrophenoxy)tetradecanoate (PubChem CID 14122414) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is ethyl 2-(3-nitrophenoxy)tetradecanoate.

Molecular Properties

Compound Nameethyl 2-(3-nitrophenoxy)tetradecanoate
PubChem CID14122414
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Nameethyl 2-(3-nitrophenoxy)tetradecanoate
SMILESCCCCCCCCCCCCC(Oc1cccc([N+](=O)[O-])c1)C(=O)OCC
InChIInChI=1S/C22H35NO5/c1-3-5-6-7-8-9-10-11-12-13-17-21(22(24)27-4-2)28-20-16-14-15-19(18-20)23(25)26/h14-16,18,21H,3-13,17H2,1-2H3
InChIKeyWKYBRYQOMQJXFS-UHFFFAOYSA-N
XLogP6.22
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.52
LogP ≤ 56.22
H-Bond Donors ≤ 50
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

ethyl 2-phenoxydecanoate
CID 101000092
methyl 2-(4-nitrophenoxy)dodecanoate
CID 67897730
1-nitro-3-octoxybenzene
CID 3442932
(2R)-2-(4-nitrophenoxy)tetradecanehydrazide
CID 95240315
4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate
CID 91735776
(2S)-2-(3-nitrophenoxy)propanamide
CID 7865254
ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate
CID 15720928
5-O-(3-nitrophenyl) 1-O-tridecyl pentanedioate
CID 91707215
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
4-(3-nitrophenoxy)pentan-2-one
CID 64698549
1,3-dioxopropan-2-yl 2-phenoxydecanoate
CID 141224781
2-(3-nitrophenyl)heptanoic acid
CID 22640684

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-nitrophenoxy)tetradecanoate?
The IUPAC name of ethyl 2-(3-nitrophenoxy)tetradecanoate (CID 14122414) is ethyl 2-(3-nitrophenoxy)tetradecanoate.
What is the SMILES notation for ethyl 2-(3-nitrophenoxy)tetradecanoate?
The canonical SMILES for ethyl 2-(3-nitrophenoxy)tetradecanoate is CCCCCCCCCCCCC(Oc1cccc([N+](=O)[O-])c1)C(=O)OCC.
What is the InChIKey of ethyl 2-(3-nitrophenoxy)tetradecanoate?
The InChIKey is WKYBRYQOMQJXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5/c1-3-5-6-7-8-9-10-11-12-13-17-21(22(24)27-4-2)28-20-16-14-15-19(18-20)23(25)26/h14-16,18,21H,3-13,17H2,1-2H3.
What are the key properties of ethyl 2-(3-nitrophenoxy)tetradecanoate?
ethyl 2-(3-nitrophenoxy)tetradecanoate has a molecular weight of 393.52 g/mol, XLogP of 6.22, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-nitrophenoxy)tetradecanoate is sourced from PubChem (CID 14122414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).