(Z)-3-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2,4-diformylhex-4-enoic acid

C18H20O8 — CID 163397180

IUPAC(Z)-3-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2,4-diformylhex-4-enoic acid
SMILESC/C=C(\C=O)C(CC(=O)OCCc1ccc(O)c(O)c1)C(C=O)C(=O)O
InChIInChI=1S/C18H20O8/c1-2-12(9-19)13(14(10-20)18(24)25)8-17(23)26-6-5-11-3-4-15(21)16(22)7-11/h2-4,7,9-10,13-14,21-22H,5-6,8H2,1H3,(H,24,25)/b12-2+
InChIKeyVXYFRTSKUNZCGC-SWGQDTFXSA-N
MW364.35 g/mol
LogP1.23
Rot. Bonds10

About (Z)-3-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2,4-diformylhex-4-enoic acid

(Z)-3-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2,4-diformylhex-4-enoic acid (PubChem CID 163397180) has the molecular formula C18H20O8 and a molecular weight of 364.35 g/mol. Its IUPAC name is (Z)-3-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2,4-diformylhex-4-enoic acid.

Molecular Properties

Compound Name(Z)-3-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2,4-diformylhex-4-enoic acid
PubChem CID163397180
Molecular FormulaC18H20O8
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Name(Z)-3-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2,4-diformylhex-4-enoic acid
SMILESC/C=C(\C=O)C(CC(=O)OCCc1ccc(O)c(O)c1)C(C=O)C(=O)O
InChIInChI=1S/C18H20O8/c1-2-12(9-19)13(14(10-20)18(24)25)8-17(23)26-6-5-11-3-4-15(21)16(22)7-11/h2-4,7,9-10,13-14,21-22H,5-6,8H2,1H3,(H,24,25)/b12-2+
InChIKeyVXYFRTSKUNZCGC-SWGQDTFXSA-N
XLogP1.23
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate
CID 90192242
2-(4-hydroxyphenyl)ethyl (E,3S)-3-ethyl-4-formylhex-4-enoate
CID 58114286
2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate
CID 138558195
2-(4-hydroxyphenyl)ethyl 4-formyl-3-(2-oxoethyl)hex-4-enoate
CID 73042908
2-(3-hydroxy-4-methylphenyl)ethyl 3-[3-[2-(3,4-dihydroxyphenyl)ethoxy]-3-oxopropyl]sulfanylpropanoate
CID 158529671
2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(methoxymethyl)hex-4-enoate
CID 171349750
2-(3,4-dihydroxyphenyl)ethyl 2-[(5Z)-5-ethylidene-2-hydroxyoxan-4-yl]acetate
CID 122374766
3-(3,4-dihydroxyphenyl)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 11282406
4-amino-2-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxobutanoic acid
CID 174874928
methyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-hydroxy-4H-pyran-3-carboxylate
CID 131801244
2-(4-hydroxyphenyl)ethyl (E,3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 42596926

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2,4-diformylhex-4-enoic acid?
The IUPAC name of (Z)-3-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2,4-diformylhex-4-enoic acid (CID 163397180) is (Z)-3-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2,4-diformylhex-4-enoic acid.
What is the SMILES notation for (Z)-3-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2,4-diformylhex-4-enoic acid?
The canonical SMILES for (Z)-3-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2,4-diformylhex-4-enoic acid is C/C=C(\C=O)C(CC(=O)OCCc1ccc(O)c(O)c1)C(C=O)C(=O)O.
What is the InChIKey of (Z)-3-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2,4-diformylhex-4-enoic acid?
The InChIKey is VXYFRTSKUNZCGC-SWGQDTFXSA-N. The full InChI is InChI=1S/C18H20O8/c1-2-12(9-19)13(14(10-20)18(24)25)8-17(23)26-6-5-11-3-4-15(21)16(22)7-11/h2-4,7,9-10,13-14,21-22H,5-6,8H2,1H3,(H,24,25)/b12-2+.
What are the key properties of (Z)-3-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2,4-diformylhex-4-enoic acid?
(Z)-3-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2,4-diformylhex-4-enoic acid has a molecular weight of 364.35 g/mol, XLogP of 1.23, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2,4-diformylhex-4-enoic acid is sourced from PubChem (CID 163397180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).