(E)-3-ethoxy-2-[2-(2,4,4-trimethylpentan-2-yl)phenoxy]pent-2-enoic acid

C21H32O4 — CID 70537942

IUPAC(E)-3-ethoxy-2-[2-(2,4,4-trimethylpentan-2-yl)phenoxy]pent-2-enoic acid
SMILESCCO/C(CC)=C(/Oc1ccccc1C(C)(C)CC(C)(C)C)C(=O)O
InChIInChI=1S/C21H32O4/c1-8-16(24-9-2)18(19(22)23)25-17-13-11-10-12-15(17)21(6,7)14-20(3,4)5/h10-13H,8-9,14H2,1-7H3,(H,22,23)/b18-16+
InChIKeyIUNIRWZQFNQRPZ-FBMGVBCBSA-N
MW348.48 g/mol
LogP5.52
Rot. Bonds8

About (E)-3-ethoxy-2-[2-(2,4,4-trimethylpentan-2-yl)phenoxy]pent-2-enoic acid

(E)-3-ethoxy-2-[2-(2,4,4-trimethylpentan-2-yl)phenoxy]pent-2-enoic acid (PubChem CID 70537942) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (E)-3-ethoxy-2-[2-(2,4,4-trimethylpentan-2-yl)phenoxy]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-ethoxy-2-[2-(2,4,4-trimethylpentan-2-yl)phenoxy]pent-2-enoic acid
PubChem CID70537942
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(E)-3-ethoxy-2-[2-(2,4,4-trimethylpentan-2-yl)phenoxy]pent-2-enoic acid
SMILESCCO/C(CC)=C(/Oc1ccccc1C(C)(C)CC(C)(C)C)C(=O)O
InChIInChI=1S/C21H32O4/c1-8-16(24-9-2)18(19(22)23)25-17-13-11-10-12-15(17)21(6,7)14-20(3,4)5/h10-13H,8-9,14H2,1-7H3,(H,22,23)/b18-16+
InChIKeyIUNIRWZQFNQRPZ-FBMGVBCBSA-N
XLogP5.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate
CID 18984257
1,2-bis(2,4,4-trimethylpentan-2-yl)benzene
CID 19766935
3-(2-ethoxyphenyl)-3-methylbutanoic acid
CID 81003890
[2-(4-hydroxy-2-methylbutan-2-yl)phenyl] acetate
CID 122589207
4-(2-ethoxyphenyl)-4-methylpentan-2-one
CID 64717616
2-(2,4,4-trimethylpentan-2-yl)aniline
CID 67789986
ethyl 2-phenyl-2-(2,4,4-trimethylpentan-2-ylamino)acetate
CID 103601305
ethyl 2-hydroxy-2-(2-methoxyphenyl)propanoate
CID 62214840
ethyl (2R)-2-hydroxy-2-(2-methoxyphenyl)propanoate
CID 121014752
3-(2-acetyloxyphenyl)-3-methylbutanethioate
CID 140866918
[2-(trifluoromethyl)phenyl] 2-propylheptanoate
CID 150187498
benzenecarbothioic S-acid;2-(2,4,4-trimethylpentan-2-yl)benzenecarbothioic S-acid
CID 146309199

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethoxy-2-[2-(2,4,4-trimethylpentan-2-yl)phenoxy]pent-2-enoic acid?
The IUPAC name of (E)-3-ethoxy-2-[2-(2,4,4-trimethylpentan-2-yl)phenoxy]pent-2-enoic acid (CID 70537942) is (E)-3-ethoxy-2-[2-(2,4,4-trimethylpentan-2-yl)phenoxy]pent-2-enoic acid.
What is the SMILES notation for (E)-3-ethoxy-2-[2-(2,4,4-trimethylpentan-2-yl)phenoxy]pent-2-enoic acid?
The canonical SMILES for (E)-3-ethoxy-2-[2-(2,4,4-trimethylpentan-2-yl)phenoxy]pent-2-enoic acid is CCO/C(CC)=C(/Oc1ccccc1C(C)(C)CC(C)(C)C)C(=O)O.
What is the InChIKey of (E)-3-ethoxy-2-[2-(2,4,4-trimethylpentan-2-yl)phenoxy]pent-2-enoic acid?
The InChIKey is IUNIRWZQFNQRPZ-FBMGVBCBSA-N. The full InChI is InChI=1S/C21H32O4/c1-8-16(24-9-2)18(19(22)23)25-17-13-11-10-12-15(17)21(6,7)14-20(3,4)5/h10-13H,8-9,14H2,1-7H3,(H,22,23)/b18-16+.
What are the key properties of (E)-3-ethoxy-2-[2-(2,4,4-trimethylpentan-2-yl)phenoxy]pent-2-enoic acid?
(E)-3-ethoxy-2-[2-(2,4,4-trimethylpentan-2-yl)phenoxy]pent-2-enoic acid has a molecular weight of 348.48 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethoxy-2-[2-(2,4,4-trimethylpentan-2-yl)phenoxy]pent-2-enoic acid is sourced from PubChem (CID 70537942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).