4-(2,5-dimethyl-4-nitrophenoxy)-2-ethylbut-2-enoic acid

C14H17NO5 — CID 77100700

IUPAC4-(2,5-dimethyl-4-nitrophenoxy)-2-ethylbut-2-enoic acid
SMILESCCC(=CCOc1cc(C)c([N+](=O)[O-])cc1C)C(=O)O
InChIInChI=1S/C14H17NO5/c1-4-11(14(16)17)5-6-20-13-8-9(2)12(15(18)19)7-10(13)3/h5,7-8H,4,6H2,1-3H3,(H,16,17)
InChIKeyPOEGBEURQLCVFN-UHFFFAOYSA-N
MW279.29 g/mol
LogP3.01
Rot. Bonds6

About 4-(2,5-dimethyl-4-nitrophenoxy)-2-ethylbut-2-enoic acid

4-(2,5-dimethyl-4-nitrophenoxy)-2-ethylbut-2-enoic acid (PubChem CID 77100700) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 4-(2,5-dimethyl-4-nitrophenoxy)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2,5-dimethyl-4-nitrophenoxy)-2-ethylbut-2-enoic acid
PubChem CID77100700
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name4-(2,5-dimethyl-4-nitrophenoxy)-2-ethylbut-2-enoic acid
SMILESCCC(=CCOc1cc(C)c([N+](=O)[O-])cc1C)C(=O)O
InChIInChI=1S/C14H17NO5/c1-4-11(14(16)17)5-6-20-13-8-9(2)12(15(18)19)7-10(13)3/h5,7-8H,4,6H2,1-3H3,(H,16,17)
InChIKeyPOEGBEURQLCVFN-UHFFFAOYSA-N
XLogP3.01
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-ethyl-4-(3-methyl-4-nitrophenoxy)but-2-enoic acid
CID 77100508
4-(2,5-dimethyl-4-nitrophenoxy)but-2-enoic acid
CID 76987974
4-(4-carbamoyl-2-nitrophenoxy)-2-ethylbut-2-enoic acid
CID 77101030
3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid
CID 63180569
6-(2,5-dimethyl-4-nitrophenoxy)hexan-1-ol
CID 103867890
(Z)-4-(3-bromo-5-nitrophenoxy)-2-ethylbut-2-enoic acid
CID 103588428
1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol
CID 65277371
2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid
CID 114416258
4-(2,5-dibromo-4-methoxyphenoxy)-2-ethylbut-2-enoic acid
CID 79415643
2-ethyl-4-(2-methoxyphenoxy)but-2-enoic acid
CID 77100481
2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid
CID 70074643
methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate
CID 63184664

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethyl-4-nitrophenoxy)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(2,5-dimethyl-4-nitrophenoxy)-2-ethylbut-2-enoic acid (CID 77100700) is 4-(2,5-dimethyl-4-nitrophenoxy)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(2,5-dimethyl-4-nitrophenoxy)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(2,5-dimethyl-4-nitrophenoxy)-2-ethylbut-2-enoic acid is CCC(=CCOc1cc(C)c([N+](=O)[O-])cc1C)C(=O)O.
What is the InChIKey of 4-(2,5-dimethyl-4-nitrophenoxy)-2-ethylbut-2-enoic acid?
The InChIKey is POEGBEURQLCVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-4-11(14(16)17)5-6-20-13-8-9(2)12(15(18)19)7-10(13)3/h5,7-8H,4,6H2,1-3H3,(H,16,17).
What are the key properties of 4-(2,5-dimethyl-4-nitrophenoxy)-2-ethylbut-2-enoic acid?
4-(2,5-dimethyl-4-nitrophenoxy)-2-ethylbut-2-enoic acid has a molecular weight of 279.29 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethyl-4-nitrophenoxy)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77100700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).