(1-methyl-2-oxocyclopent-3-en-1-yl)methyl 3,4,5-trimethoxybenzoate

C17H20O6 — CID 90672020

IUPAC(1-methyl-2-oxocyclopent-3-en-1-yl)methyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC2(C)CC=CC2=O)cc(OC)c1OC
InChIInChI=1S/C17H20O6/c1-17(7-5-6-14(17)18)10-23-16(19)11-8-12(20-2)15(22-4)13(9-11)21-3/h5-6,8-9H,7,10H2,1-4H3
InChIKeyNEDPHKMOZRBQPW-UHFFFAOYSA-N
MW320.34 g/mol
LogP2.40
Rot. Bonds6

About (1-methyl-2-oxocyclopent-3-en-1-yl)methyl 3,4,5-trimethoxybenzoate

(1-methyl-2-oxocyclopent-3-en-1-yl)methyl 3,4,5-trimethoxybenzoate (PubChem CID 90672020) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is (1-methyl-2-oxocyclopent-3-en-1-yl)methyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(1-methyl-2-oxocyclopent-3-en-1-yl)methyl 3,4,5-trimethoxybenzoate
PubChem CID90672020
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name(1-methyl-2-oxocyclopent-3-en-1-yl)methyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC2(C)CC=CC2=O)cc(OC)c1OC
InChIInChI=1S/C17H20O6/c1-17(7-5-6-14(17)18)10-23-16(19)11-8-12(20-2)15(22-4)13(9-11)21-3/h5-6,8-9H,7,10H2,1-4H3
InChIKeyNEDPHKMOZRBQPW-UHFFFAOYSA-N
XLogP2.40
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyanomethyl 3,4,5-trimethoxybenzoate
CID 2681800
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
2-oxobutanoyl 3,4,5-trimethoxybenzoate
CID 88749228
[2-(ethylamino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2364022
2-[tert-butyl(methyl)amino]ethyl 3,4,5-trimethoxybenzoate
CID 132794544
octyl 3,4,5-trimethoxybenzoate
CID 54343365
(2,3,4,5,6-pentafluorophenyl)methyl 3,4,5-trimethoxybenzoate
CID 8013600
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
[2-oxo-2-(pentan-2-ylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 18074008
(4-tert-butyl-2,6-dimethylphenyl)methyl 3,4,5-trimethoxybenzoate
CID 2425617
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201461
[2-oxo-2-(propylamino)ethyl] 3,4,5-trimethoxybenzoate
CID 2572054

Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-oxocyclopent-3-en-1-yl)methyl 3,4,5-trimethoxybenzoate?
The IUPAC name of (1-methyl-2-oxocyclopent-3-en-1-yl)methyl 3,4,5-trimethoxybenzoate (CID 90672020) is (1-methyl-2-oxocyclopent-3-en-1-yl)methyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (1-methyl-2-oxocyclopent-3-en-1-yl)methyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for (1-methyl-2-oxocyclopent-3-en-1-yl)methyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC2(C)CC=CC2=O)cc(OC)c1OC.
What is the InChIKey of (1-methyl-2-oxocyclopent-3-en-1-yl)methyl 3,4,5-trimethoxybenzoate?
The InChIKey is NEDPHKMOZRBQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6/c1-17(7-5-6-14(17)18)10-23-16(19)11-8-12(20-2)15(22-4)13(9-11)21-3/h5-6,8-9H,7,10H2,1-4H3.
What are the key properties of (1-methyl-2-oxocyclopent-3-en-1-yl)methyl 3,4,5-trimethoxybenzoate?
(1-methyl-2-oxocyclopent-3-en-1-yl)methyl 3,4,5-trimethoxybenzoate has a molecular weight of 320.34 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-oxocyclopent-3-en-1-yl)methyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 90672020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).