4-O-[4-acetyl-3-(4-methoxy-4-oxobutanoyl)oxyphenyl] 1-O-methyl butanedioate

C18H20O9 — CID 70480452

IUPAC4-O-[4-acetyl-3-(4-methoxy-4-oxobutanoyl)oxyphenyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)Oc1ccc(C(C)=O)c(OC(=O)CCC(=O)OC)c1
InChIInChI=1S/C18H20O9/c1-11(19)13-5-4-12(26-17(22)8-6-15(20)24-2)10-14(13)27-18(23)9-7-16(21)25-3/h4-5,10H,6-9H2,1-3H3
InChIKeyYNNWGRZXSGOAHV-UHFFFAOYSA-N
MW380.35 g/mol
LogP1.61
Rot. Bonds9

About 4-O-[4-acetyl-3-(4-methoxy-4-oxobutanoyl)oxyphenyl] 1-O-methyl butanedioate

4-O-[4-acetyl-3-(4-methoxy-4-oxobutanoyl)oxyphenyl] 1-O-methyl butanedioate (PubChem CID 70480452) has the molecular formula C18H20O9 and a molecular weight of 380.35 g/mol. Its IUPAC name is 4-O-[4-acetyl-3-(4-methoxy-4-oxobutanoyl)oxyphenyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[4-acetyl-3-(4-methoxy-4-oxobutanoyl)oxyphenyl] 1-O-methyl butanedioate
PubChem CID70480452
Molecular FormulaC18H20O9
Molecular Weight380.35 g/mol
Exact Mass380.11
IUPAC Name4-O-[4-acetyl-3-(4-methoxy-4-oxobutanoyl)oxyphenyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)Oc1ccc(C(C)=O)c(OC(=O)CCC(=O)OC)c1
InChIInChI=1S/C18H20O9/c1-11(19)13-5-4-12(26-17(22)8-6-15(20)24-2)10-14(13)27-18(23)9-7-16(21)25-3/h4-5,10H,6-9H2,1-3H3
InChIKeyYNNWGRZXSGOAHV-UHFFFAOYSA-N
XLogP1.61
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-O-[4-acetyl-3-(4-methoxy-4-oxobutanoyl)oxyphenyl] 1-O-methyl butanedioate with MolForge

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Related Compounds

(2-acetyl-5-methoxycarbonyloxyphenyl) methyl carbonate
CID 15365306
[4-acetyl-3-[ethyl(methyl)carbamoyl]oxyphenyl] N-ethyl-N-methylcarbamate
CID 163320558
methyl 4-(2-methoxy-5-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82553026
1-O-methyl 4-O-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate
CID 94274501
4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854970
methyl 2-(2-acetyl-5-methoxyphenyl)acetate
CID 10632802
1-(4-methoxy-2-pentan-3-yloxyphenyl)ethanone
CID 82001376
[4-acetyl-3-(diphenylcarbamoyloxy)phenyl] N,N-diphenylcarbamate
CID 163320694
4-O-(2-chloro-5-methylphenyl) 1-O-methyl butanedioate
CID 94271897
3-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854768
(2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate
CID 140675572
(2-acetyl-5-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 91741492

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-acetyl-3-(4-methoxy-4-oxobutanoyl)oxyphenyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[4-acetyl-3-(4-methoxy-4-oxobutanoyl)oxyphenyl] 1-O-methyl butanedioate (CID 70480452) is 4-O-[4-acetyl-3-(4-methoxy-4-oxobutanoyl)oxyphenyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[4-acetyl-3-(4-methoxy-4-oxobutanoyl)oxyphenyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[4-acetyl-3-(4-methoxy-4-oxobutanoyl)oxyphenyl] 1-O-methyl butanedioate is COC(=O)CCC(=O)Oc1ccc(C(C)=O)c(OC(=O)CCC(=O)OC)c1.
What is the InChIKey of 4-O-[4-acetyl-3-(4-methoxy-4-oxobutanoyl)oxyphenyl] 1-O-methyl butanedioate?
The InChIKey is YNNWGRZXSGOAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O9/c1-11(19)13-5-4-12(26-17(22)8-6-15(20)24-2)10-14(13)27-18(23)9-7-16(21)25-3/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 4-O-[4-acetyl-3-(4-methoxy-4-oxobutanoyl)oxyphenyl] 1-O-methyl butanedioate?
4-O-[4-acetyl-3-(4-methoxy-4-oxobutanoyl)oxyphenyl] 1-O-methyl butanedioate has a molecular weight of 380.35 g/mol, XLogP of 1.61, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-acetyl-3-(4-methoxy-4-oxobutanoyl)oxyphenyl] 1-O-methyl butanedioate is sourced from PubChem (CID 70480452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).