propyl (2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxopentanoate

C17H22O6 — CID 25012932

IUPACpropyl (2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxopentanoate
SMILESCCCOC(=O)/C(=C/c1cc(OC)c(O)c(OC)c1)C(=O)CC
InChIInChI=1S/C17H22O6/c1-5-7-23-17(20)12(13(18)6-2)8-11-9-14(21-3)16(19)15(10-11)22-4/h8-10,19H,5-7H2,1-4H3/b12-8+
InChIKeyVRWSPNOPNKERTD-XYOKQWHBSA-N
MW322.36 g/mol
LogP2.73
Rot. Bonds8

About propyl (2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxopentanoate

propyl (2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxopentanoate (PubChem CID 25012932) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is propyl (2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxopentanoate.

Molecular Properties

Compound Namepropyl (2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxopentanoate
PubChem CID25012932
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Namepropyl (2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxopentanoate
SMILESCCCOC(=O)/C(=C/c1cc(OC)c(O)c(OC)c1)C(=O)CC
InChIInChI=1S/C17H22O6/c1-5-7-23-17(20)12(13(18)6-2)8-11-9-14(21-3)16(19)15(10-11)22-4/h8-10,19H,5-7H2,1-4H3/b12-8+
InChIKeyVRWSPNOPNKERTD-XYOKQWHBSA-N
XLogP2.73
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

didodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
CID 10167699
pentyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxobutanoate
CID 69098741
dimethyl 2-[(4-hydroxy-3,5-dipropoxyphenyl)methylidene]propanedioate
CID 134518346
bis(2-ethylhexyl) 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
CID 10163591
ethyl 3-(4-hydroxy-3,5-dimethoxyphenyl)-2-methylprop-2-enoate
CID 67318536
2-(2-ethylhexoxycarbonyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 154026730
(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]heptane-2,4-dione
CID 134518332
ethyl 3-(3-amino-4-hydroxy-5-methoxyphenyl)-2-methylprop-2-enoate
CID 70541669
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] docosanoate
CID 171476606
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl] dodecanoate
CID 141148085
1-(4-hydroxy-3,5-dimethoxyphenyl)pentane-1,2-dione
CID 134612547
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,7-bis(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 123132176

Frequently Asked Questions

What is the IUPAC name of propyl (2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxopentanoate?
The IUPAC name of propyl (2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxopentanoate (CID 25012932) is propyl (2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxopentanoate.
What is the SMILES notation for propyl (2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxopentanoate?
The canonical SMILES for propyl (2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxopentanoate is CCCOC(=O)/C(=C/c1cc(OC)c(O)c(OC)c1)C(=O)CC.
What is the InChIKey of propyl (2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxopentanoate?
The InChIKey is VRWSPNOPNKERTD-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H22O6/c1-5-7-23-17(20)12(13(18)6-2)8-11-9-14(21-3)16(19)15(10-11)22-4/h8-10,19H,5-7H2,1-4H3/b12-8+.
What are the key properties of propyl (2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxopentanoate?
propyl (2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxopentanoate has a molecular weight of 322.36 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-oxopentanoate is sourced from PubChem (CID 25012932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).