methyl 2-(4-nitrophenoxy)dodecanoate

C19H29NO5 — CID 67897730

IUPACmethyl 2-(4-nitrophenoxy)dodecanoate
SMILESCCCCCCCCCCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C19H29NO5/c1-3-4-5-6-7-8-9-10-11-18(19(21)24-2)25-17-14-12-16(13-15-17)20(22)23/h12-15,18H,3-11H2,1-2H3
InChIKeyGOFPGFKTXRBNQL-UHFFFAOYSA-N
MW351.44 g/mol
LogP5.05
Rot. Bonds13

About methyl 2-(4-nitrophenoxy)dodecanoate

methyl 2-(4-nitrophenoxy)dodecanoate (PubChem CID 67897730) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is methyl 2-(4-nitrophenoxy)dodecanoate.

Molecular Properties

Compound Namemethyl 2-(4-nitrophenoxy)dodecanoate
PubChem CID67897730
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Namemethyl 2-(4-nitrophenoxy)dodecanoate
SMILESCCCCCCCCCCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)OC
InChIInChI=1S/C19H29NO5/c1-3-4-5-6-7-8-9-10-11-18(19(21)24-2)25-17-14-12-16(13-15-17)20(22)23/h12-15,18H,3-11H2,1-2H3
InChIKeyGOFPGFKTXRBNQL-UHFFFAOYSA-N
XLogP5.05
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.44
LogP ≤ 55.05
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

(2R)-2-(4-nitrophenoxy)tetradecanehydrazide
CID 95240315
methyl 2-[4-(2-oxopropyl)phenoxy]octanoate
CID 139655960
ethyl 2-(3-nitrophenoxy)tetradecanoate
CID 14122414
(4-nitrophenyl) 2-propyloctanoate
CID 151106755
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
(2S)-2-(4-nitrophenoxy)butanoate
CID 7858570
(2R)-2-(4-nitrophenoxy)butanoic acid
CID 7019234
ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate
CID 15720928
ethyl 2-phenoxydecanoate
CID 101000092
1-(1-chloropentoxy)-4-nitrobenzene
CID 175239946

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-nitrophenoxy)dodecanoate?
The IUPAC name of methyl 2-(4-nitrophenoxy)dodecanoate (CID 67897730) is methyl 2-(4-nitrophenoxy)dodecanoate.
What is the SMILES notation for methyl 2-(4-nitrophenoxy)dodecanoate?
The canonical SMILES for methyl 2-(4-nitrophenoxy)dodecanoate is CCCCCCCCCCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)OC.
What is the InChIKey of methyl 2-(4-nitrophenoxy)dodecanoate?
The InChIKey is GOFPGFKTXRBNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5/c1-3-4-5-6-7-8-9-10-11-18(19(21)24-2)25-17-14-12-16(13-15-17)20(22)23/h12-15,18H,3-11H2,1-2H3.
What are the key properties of methyl 2-(4-nitrophenoxy)dodecanoate?
methyl 2-(4-nitrophenoxy)dodecanoate has a molecular weight of 351.44 g/mol, XLogP of 5.05, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-nitrophenoxy)dodecanoate is sourced from PubChem (CID 67897730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).