butyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate

C22H24O8 — CID 11953776

IUPACbutyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate
SMILESCCCCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C22H24O8/c1-2-3-10-29-22(28)20(13-15-5-8-17(24)19(26)12-15)30-21(27)9-6-14-4-7-16(23)18(25)11-14/h4-9,11-12,20,23-26H,2-3,10,13H2,1H3/b9-6+/t20-/m1/s1
InChIKeyQACLUURODSWXLR-AQDCRGGLSA-N
MW416.43 g/mol
LogP3.02
Rot. Bonds9

About butyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate

butyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate (PubChem CID 11953776) has the molecular formula C22H24O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is butyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate.

Molecular Properties

Compound Namebutyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate
PubChem CID11953776
Molecular FormulaC22H24O8
Molecular Weight416.43 g/mol
Exact Mass416.15
IUPAC Namebutyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate
SMILESCCCCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C22H24O8/c1-2-3-10-29-22(28)20(13-15-5-8-17(24)19(26)12-15)30-21(27)9-6-14-4-7-16(23)18(25)11-14/h4-9,11-12,20,23-26H,2-3,10,13H2,1H3/b9-6+/t20-/m1/s1
InChIKeyQACLUURODSWXLR-AQDCRGGLSA-N
XLogP3.02
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Rosmarinic Acid
CID 5281792
Chlorogenic Acid
CID 1794427
Cynarine
CID 5281769
Salvianolic acid
CID 5281793
Ethyl 3,4-Dihydroxybenzoate
CID 77547
alpha-((3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-3,4-dihydroxybenzenepropanoic acid
CID 5099
(-)-Chicoric acid
CID 5281764
4,5-Dicaffeoylquinic acid
CID 5281780
Dihydrocapsiate
CID 9873754
Caffeic Acid Phenethyl Ester
CID 5281787
3,4-Dicaffeoylquinic acid
CID 6474309
3-O-Feruloylquinic acid
CID 9799386

Frequently Asked Questions

What is the IUPAC name of butyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate?
The IUPAC name of butyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate (CID 11953776) is butyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate.
What is the SMILES notation for butyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate?
The canonical SMILES for butyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate is CCCCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of butyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate?
The InChIKey is QACLUURODSWXLR-AQDCRGGLSA-N. The full InChI is InChI=1S/C22H24O8/c1-2-3-10-29-22(28)20(13-15-5-8-17(24)19(26)12-15)30-21(27)9-6-14-4-7-16(23)18(25)11-14/h4-9,11-12,20,23-26H,2-3,10,13H2,1H3/b9-6+/t20-/m1/s1.
What are the key properties of butyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate?
butyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate has a molecular weight of 416.43 g/mol, XLogP of 3.02, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate is sourced from PubChem (CID 11953776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).