methyl (E)-3-[2-[(E)-4-methoxy-4-oxobut-2-enoxy]-5-methylphenyl]-2-methylprop-2-enoate

C17H20O5 — CID 155762837

IUPACmethyl (E)-3-[2-[(E)-4-methoxy-4-oxobut-2-enoxy]-5-methylphenyl]-2-methylprop-2-enoate
SMILESCOC(=O)/C=C/COc1ccc(C)cc1/C=C(\C)C(=O)OC
InChIInChI=1S/C17H20O5/c1-12-7-8-15(22-9-5-6-16(18)20-3)14(10-12)11-13(2)17(19)21-4/h5-8,10-11H,9H2,1-4H3/b6-5+,13-11+
InChIKeyKOUKWWITXQKLNO-UPDNQQOMSA-N
MW304.34 g/mol
LogP2.68
Rot. Bonds6

About methyl (E)-3-[2-[(E)-4-methoxy-4-oxobut-2-enoxy]-5-methylphenyl]-2-methylprop-2-enoate

methyl (E)-3-[2-[(E)-4-methoxy-4-oxobut-2-enoxy]-5-methylphenyl]-2-methylprop-2-enoate (PubChem CID 155762837) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is methyl (E)-3-[2-[(E)-4-methoxy-4-oxobut-2-enoxy]-5-methylphenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[(E)-4-methoxy-4-oxobut-2-enoxy]-5-methylphenyl]-2-methylprop-2-enoate
PubChem CID155762837
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Namemethyl (E)-3-[2-[(E)-4-methoxy-4-oxobut-2-enoxy]-5-methylphenyl]-2-methylprop-2-enoate
SMILESCOC(=O)/C=C/COc1ccc(C)cc1/C=C(\C)C(=O)OC
InChIInChI=1S/C17H20O5/c1-12-7-8-15(22-9-5-6-16(18)20-3)14(10-12)11-13(2)17(19)21-4/h5-8,10-11H,9H2,1-4H3/b6-5+,13-11+
InChIKeyKOUKWWITXQKLNO-UPDNQQOMSA-N
XLogP2.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[2-[(E)-4-methoxy-4-oxobut-2-enoxy]-5-methylphenyl]-2-methylprop-2-enoate with MolForge

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Related Compounds

methyl 4-(2,4-dimethylphenoxy)-2-methylbut-2-enoate
CID 77076214
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
methyl 2-methyl-3-(4-methylphenyl)prop-2-enoate
CID 71350081
3-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
CID 77011485
5-methyl-2-(3-methylbut-2-enoxy)benzaldehyde
CID 63325352
2-(3-chloroprop-2-enoxy)-5-methylbenzaldehyde
CID 77011402
methyl 2-[(E)-but-2-enoxy]-5-methylbenzoate
CID 59878705
methyl (E)-3-(2-ethoxy-4-methylphenyl)prop-2-enoate
CID 20596318
methyl (E)-4-(3-carbamoyl-2,4-difluorophenoxy)but-2-enoate
CID 59402682
methyl 3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 74833578
methyl 2-methyl-3-(2,3,4-trimethoxyphenyl)prop-2-enoate
CID 73071521
methyl (E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoate
CID 42638371

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[(E)-4-methoxy-4-oxobut-2-enoxy]-5-methylphenyl]-2-methylprop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[(E)-4-methoxy-4-oxobut-2-enoxy]-5-methylphenyl]-2-methylprop-2-enoate (CID 155762837) is methyl (E)-3-[2-[(E)-4-methoxy-4-oxobut-2-enoxy]-5-methylphenyl]-2-methylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[(E)-4-methoxy-4-oxobut-2-enoxy]-5-methylphenyl]-2-methylprop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[(E)-4-methoxy-4-oxobut-2-enoxy]-5-methylphenyl]-2-methylprop-2-enoate is COC(=O)/C=C/COc1ccc(C)cc1/C=C(\C)C(=O)OC.
What is the InChIKey of methyl (E)-3-[2-[(E)-4-methoxy-4-oxobut-2-enoxy]-5-methylphenyl]-2-methylprop-2-enoate?
The InChIKey is KOUKWWITXQKLNO-UPDNQQOMSA-N. The full InChI is InChI=1S/C17H20O5/c1-12-7-8-15(22-9-5-6-16(18)20-3)14(10-12)11-13(2)17(19)21-4/h5-8,10-11H,9H2,1-4H3/b6-5+,13-11+.
What are the key properties of methyl (E)-3-[2-[(E)-4-methoxy-4-oxobut-2-enoxy]-5-methylphenyl]-2-methylprop-2-enoate?
methyl (E)-3-[2-[(E)-4-methoxy-4-oxobut-2-enoxy]-5-methylphenyl]-2-methylprop-2-enoate has a molecular weight of 304.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[(E)-4-methoxy-4-oxobut-2-enoxy]-5-methylphenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 155762837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).