prop-2-enyl 3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enoate

C17H20O6 — CID 54062687

IUPACprop-2-enyl 3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enoate
SMILESC=CCOC(=O)CC(=O)C=Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H20O6/c1-5-8-23-16(19)11-13(18)7-6-12-9-14(20-2)17(22-4)15(10-12)21-3/h5-7,9-10H,1,8,11H2,2-4H3
InChIKeyMAVKWSPGGDCXSA-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.41
Rot. Bonds9

About prop-2-enyl 3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enoate

prop-2-enyl 3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enoate (PubChem CID 54062687) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is prop-2-enyl 3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enoate.

Molecular Properties

Compound Nameprop-2-enyl 3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enoate
PubChem CID54062687
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Nameprop-2-enyl 3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enoate
SMILESC=CCOC(=O)CC(=O)C=Cc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H20O6/c1-5-8-23-16(19)11-13(18)7-6-12-9-14(20-2)17(22-4)15(10-12)21-3/h5-7,9-10H,1,8,11H2,2-4H3
InChIKeyMAVKWSPGGDCXSA-UHFFFAOYSA-N
XLogP2.41
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 118722821
(E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
CID 11511540
[4-[(E)-3,5-dioxohex-1-enyl]-2,6-dimethoxyphenyl] acetate
CID 134156123
methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate
CID 71350536
(1E,6E)-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 10200979
(E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one
CID 5477763
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
3-(3,4,5-trimethoxyphenyl)prop-2-enyl acetate
CID 162966956
1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 173037255

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enoate?
The IUPAC name of prop-2-enyl 3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enoate (CID 54062687) is prop-2-enyl 3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enoate.
What is the SMILES notation for prop-2-enyl 3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enoate?
The canonical SMILES for prop-2-enyl 3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enoate is C=CCOC(=O)CC(=O)C=Cc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of prop-2-enyl 3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enoate?
The InChIKey is MAVKWSPGGDCXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c1-5-8-23-16(19)11-13(18)7-6-12-9-14(20-2)17(22-4)15(10-12)21-3/h5-7,9-10H,1,8,11H2,2-4H3.
What are the key properties of prop-2-enyl 3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enoate?
prop-2-enyl 3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enoate has a molecular weight of 320.34 g/mol, XLogP of 2.41, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enoate is sourced from PubChem (CID 54062687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).