dimethyl 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioate

C17H20O9 — CID 139291982

IUPACdimethyl 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioate
SMILESCOC(=O)CC(OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1)C(=O)OC
InChIInChI=1S/C17H20O9/c1-22-11-7-10(8-12(23-2)16(11)20)5-6-14(18)26-13(17(21)25-4)9-15(19)24-3/h5-8,13,20H,9H2,1-4H3/b6-5+
InChIKeyNKISQZKBGVJCKA-AATRIKPKSA-N
MW368.34 g/mol
LogP1.07
Rot. Bonds8

About dimethyl 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioate

dimethyl 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioate (PubChem CID 139291982) has the molecular formula C17H20O9 and a molecular weight of 368.34 g/mol. Its IUPAC name is dimethyl 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioate
PubChem CID139291982
Molecular FormulaC17H20O9
Molecular Weight368.34 g/mol
Exact Mass368.11
IUPAC Namedimethyl 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioate
SMILESCOC(=O)CC(OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1)C(=O)OC
InChIInChI=1S/C17H20O9/c1-22-11-7-10(8-12(23-2)16(11)20)5-6-14(18)26-13(17(21)25-4)9-15(19)24-3/h5-8,13,20H,9H2,1-4H3/b6-5+
InChIKeyNKISQZKBGVJCKA-AATRIKPKSA-N
XLogP1.07
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

icosan-9-yl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 141227838
acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 87453578
3-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 171896588
sulfo 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 162822304
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
(1E,6E)-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 10200979
bis[2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-oxoethyl]-dimethylazanium chloride
CID 141424017
sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 85318213
[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl] 16-methylheptadecanoate
CID 172560349
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
(E)-3-amino-5-(4-hydroxy-3,5-dimethoxyphenyl)pent-4-enamide
CID 170875955

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioate?
The IUPAC name of dimethyl 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioate (CID 139291982) is dimethyl 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioate.
What is the SMILES notation for dimethyl 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioate?
The canonical SMILES for dimethyl 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioate is COC(=O)CC(OC(=O)/C=C/c1cc(OC)c(O)c(OC)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioate?
The InChIKey is NKISQZKBGVJCKA-AATRIKPKSA-N. The full InChI is InChI=1S/C17H20O9/c1-22-11-7-10(8-12(23-2)16(11)20)5-6-14(18)26-13(17(21)25-4)9-15(19)24-3/h5-8,13,20H,9H2,1-4H3/b6-5+.
What are the key properties of dimethyl 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioate?
dimethyl 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioate has a molecular weight of 368.34 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioate is sourced from PubChem (CID 139291982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).