(E)-3-[3-methyl-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid

C15H18O5 — CID 115957239

IUPAC(E)-3-[3-methyl-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
SMILESCc1cccc(/C=C/C(=O)O)c1OCC(=O)OC(C)C
InChIInChI=1S/C15H18O5/c1-10(2)20-14(18)9-19-15-11(3)5-4-6-12(15)7-8-13(16)17/h4-8,10H,9H2,1-3H3,(H,16,17)/b8-7+
InChIKeyZWVKEMNFJLWECL-BQYQJAHWSA-N
MW278.30 g/mol
LogP2.42
Rot. Bonds6

About (E)-3-[3-methyl-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid

(E)-3-[3-methyl-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid (PubChem CID 115957239) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (E)-3-[3-methyl-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methyl-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
PubChem CID115957239
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(E)-3-[3-methyl-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
SMILESCc1cccc(/C=C/C(=O)O)c1OCC(=O)OC(C)C
InChIInChI=1S/C15H18O5/c1-10(2)20-14(18)9-19-15-11(3)5-4-6-12(15)7-8-13(16)17/h4-8,10H,9H2,1-3H3,(H,16,17)/b8-7+
InChIKeyZWVKEMNFJLWECL-BQYQJAHWSA-N
XLogP2.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2-[2-(diethylamino)-2-oxoethoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957315
(E)-3-[2-(2-fluoroethoxy)-3-methylphenyl]prop-2-enoic acid
CID 112614415
(E)-3-[2-[3-(dimethylamino)-3-oxopropoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957323
(E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957207
(E)-3-[3-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 115957332
3-[4-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid
CID 53395726
propan-2-yl 2-[2-[(tert-butylamino)methyl]-6-methylphenoxy]acetate
CID 115954250
3-[5-(2-oxo-2-propan-2-yloxyethoxy)-2-pyridinyl]prop-2-enoic acid
CID 79799783
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992986
(E)-3-[2-[(3-chlorophenyl)methoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957240
(E)-3-[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 115957279
propan-2-yl 2-(2,6-dichlorophenoxy)acetate
CID 60643376

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methyl-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methyl-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid (CID 115957239) is (E)-3-[3-methyl-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methyl-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methyl-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid is Cc1cccc(/C=C/C(=O)O)c1OCC(=O)OC(C)C.
What is the InChIKey of (E)-3-[3-methyl-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid?
The InChIKey is ZWVKEMNFJLWECL-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H18O5/c1-10(2)20-14(18)9-19-15-11(3)5-4-6-12(15)7-8-13(16)17/h4-8,10H,9H2,1-3H3,(H,16,17)/b8-7+.
What are the key properties of (E)-3-[3-methyl-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid?
(E)-3-[3-methyl-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid has a molecular weight of 278.30 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methyl-2-(2-oxo-2-propan-2-yloxyethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 115957239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).