3-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid

C15H18O8 — CID 171896588

IUPAC3-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
SMILESCOC(=O)CC(O)C(O)c1cc(C=CC(=O)O)cc(OC)c1O
InChIInChI=1S/C15H18O8/c1-22-11-6-8(3-4-12(17)18)5-9(15(11)21)14(20)10(16)7-13(19)23-2/h3-6,10,14,16,20-21H,7H2,1-2H3,(H,17,18)
InChIKeyCZCXOOXKHRWDEX-UHFFFAOYSA-N
MW326.30 g/mol
LogP0.46
Rot. Bonds7

About 3-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid

3-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid (PubChem CID 171896588) has the molecular formula C15H18O8 and a molecular weight of 326.30 g/mol. Its IUPAC name is 3-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
PubChem CID171896588
Molecular FormulaC15H18O8
Molecular Weight326.30 g/mol
Exact Mass326.10
IUPAC Name3-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
SMILESCOC(=O)CC(O)C(O)c1cc(C=CC(=O)O)cc(OC)c1O
InChIInChI=1S/C15H18O8/c1-22-11-6-8(3-4-12(17)18)5-9(15(11)21)14(20)10(16)7-13(19)23-2/h3-6,10,14,16,20-21H,7H2,1-2H3,(H,17,18)
InChIKeyCZCXOOXKHRWDEX-UHFFFAOYSA-N
XLogP0.46
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1,2-dihydroxy-4-sulfanylbutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 171875090
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
methyl 4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895718
dimethyl 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioate
CID 139291982
3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 162923726
3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid
CID 69212456
3-[3-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 170498399
(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 174575354
(1E,6E)-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 10200979
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
3-[3-(4-chlorobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 170500094
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid (CID 171896588) is 3-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid is COC(=O)CC(O)C(O)c1cc(C=CC(=O)O)cc(OC)c1O.
What is the InChIKey of 3-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid?
The InChIKey is CZCXOOXKHRWDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O8/c1-22-11-6-8(3-4-12(17)18)5-9(15(11)21)14(20)10(16)7-13(19)23-2/h3-6,10,14,16,20-21H,7H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid?
3-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid has a molecular weight of 326.30 g/mol, XLogP of 0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 171896588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).