(1,4-dihydroxy-3-oxobutan-2-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate

C14H16O6 — CID 16661967

IUPAC(1,4-dihydroxy-3-oxobutan-2-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC(CO)C(=O)CO)cc1
InChIInChI=1S/C14H16O6/c1-19-11-5-2-10(3-6-11)4-7-14(18)20-13(9-16)12(17)8-15/h2-7,13,15-16H,8-9H2,1H3/b7-4+
InChIKeyHBJYVSHCJIBSBA-QPJJXVBHSA-N
MW280.28 g/mol
LogP0.17
Rot. Bonds7

About (1,4-dihydroxy-3-oxobutan-2-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate

(1,4-dihydroxy-3-oxobutan-2-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 16661967) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is (1,4-dihydroxy-3-oxobutan-2-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(1,4-dihydroxy-3-oxobutan-2-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID16661967
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name(1,4-dihydroxy-3-oxobutan-2-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC(CO)C(=O)CO)cc1
InChIInChI=1S/C14H16O6/c1-19-11-5-2-10(3-6-11)4-7-14(18)20-13(9-16)12(17)8-15/h2-7,13,15-16H,8-9H2,1H3/b7-4+
InChIKeyHBJYVSHCJIBSBA-QPJJXVBHSA-N
XLogP0.17
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate
CID 54117428
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
[(2S)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 93483150
methyl 3-(4-methoxyphenyl)prop-2-eneperoxoate
CID 87945144
2-[3-(4-methoxyphenyl)prop-2-enoylperoxy]acetic acid
CID 87791629
4-[3-(4-methoxyphenyl)prop-2-enoyloxy]but-2-ynyl 3-(4-methoxyphenyl)prop-2-enoate
CID 5113782
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324
ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 142213169
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003

Frequently Asked Questions

What is the IUPAC name of (1,4-dihydroxy-3-oxobutan-2-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of (1,4-dihydroxy-3-oxobutan-2-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 16661967) is (1,4-dihydroxy-3-oxobutan-2-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (1,4-dihydroxy-3-oxobutan-2-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (1,4-dihydroxy-3-oxobutan-2-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OC(CO)C(=O)CO)cc1.
What is the InChIKey of (1,4-dihydroxy-3-oxobutan-2-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is HBJYVSHCJIBSBA-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H16O6/c1-19-11-5-2-10(3-6-11)4-7-14(18)20-13(9-16)12(17)8-15/h2-7,13,15-16H,8-9H2,1H3/b7-4+.
What are the key properties of (1,4-dihydroxy-3-oxobutan-2-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate?
(1,4-dihydroxy-3-oxobutan-2-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 280.28 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-dihydroxy-3-oxobutan-2-yl) (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 16661967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).