methyl 2-(4-methoxycyclohepta-1,3,5-trien-1-yl)-3-(4-methylcyclohepta-1,3,5-trien-1-yl)-3-oxopropanoate

C20H22O4 — CID 143548429

IUPACmethyl 2-(4-methoxycyclohepta-1,3,5-trien-1-yl)-3-(4-methylcyclohepta-1,3,5-trien-1-yl)-3-oxopropanoate
SMILESCOC(=O)C(C(=O)C1=CC=C(C)C=CC1)C1=CC=C(OC)C=CC1
InChIInChI=1S/C20H22O4/c1-14-6-4-8-16(11-10-14)19(21)18(20(22)24-3)15-7-5-9-17(23-2)13-12-15/h4-6,9-13,18H,7-8H2,1-3H3
InChIKeyOYGRTIPOTVFCDW-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.59
Rot. Bonds5

About methyl 2-(4-methoxycyclohepta-1,3,5-trien-1-yl)-3-(4-methylcyclohepta-1,3,5-trien-1-yl)-3-oxopropanoate

methyl 2-(4-methoxycyclohepta-1,3,5-trien-1-yl)-3-(4-methylcyclohepta-1,3,5-trien-1-yl)-3-oxopropanoate (PubChem CID 143548429) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is methyl 2-(4-methoxycyclohepta-1,3,5-trien-1-yl)-3-(4-methylcyclohepta-1,3,5-trien-1-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-(4-methoxycyclohepta-1,3,5-trien-1-yl)-3-(4-methylcyclohepta-1,3,5-trien-1-yl)-3-oxopropanoate
PubChem CID143548429
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Namemethyl 2-(4-methoxycyclohepta-1,3,5-trien-1-yl)-3-(4-methylcyclohepta-1,3,5-trien-1-yl)-3-oxopropanoate
SMILESCOC(=O)C(C(=O)C1=CC=C(C)C=CC1)C1=CC=C(OC)C=CC1
InChIInChI=1S/C20H22O4/c1-14-6-4-8-16(11-10-14)19(21)18(20(22)24-3)15-7-5-9-17(23-2)13-12-15/h4-6,9-13,18H,7-8H2,1-3H3
InChIKeyOYGRTIPOTVFCDW-UHFFFAOYSA-N
XLogP3.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-(4-methoxycyclohepta-1,3,5-trien-1-yl)-3-(4-methylcyclohepta-1,3,5-trien-1-yl)-3-oxopropanoate with MolForge

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Related Compounds

(2R,4S,6E,8E,10E)-1-(4-methoxy-5-methylidene-2-oxo-2,5-dihydrofuran-3-yl)-2,4-dimethyldodeca-6,8,10-triene-1,5-dione
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Methyl 2-hydroxy-6-(2-methoxycarbonyl-3-oxocycloheptyl)cyclohepta-1,6-diene-1-carboxylate
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Methyl 2-methoxy-5-(3-oxodec-1-enyl)cyclopentene-1-carboxylate
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Methyl 2-methoxy-5-(3-oxonon-1-enyl)cyclopentene-1-carboxylate
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5-Methyl-3-(2-methylbut-2-enoyl)-6-prop-1-enyl-3,4-dihydropyran-2-one
CID 91252025
Ethane;methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate
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methyl (E,7R)-7-[4-hydroxy-5-[(2E,4E)-2-methyldodeca-2,4-dienoyl]-6-oxopyran-2-yl]oct-3-enoate
CID 148893498
methyl (E)-7-[5-[(2E,4E)-2,5-dimethylundeca-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate
CID 157722032
methyl (E,7R)-7-[4-hydroxy-5-[(2E,4E)-2-methyltrideca-2,4-dienoyl]-6-oxopyran-2-yl]oct-3-enoate
CID 157892292
methyl (E)-7-[4-hydroxy-5-[(2E,4E)-2-methyldodeca-2,4-dienoyl]-6-oxopyran-2-yl]oct-3-enoate
CID 158400904
(6E,8E,10E)-1-(4-methoxy-5-methylidene-2-oxofuran-3-yl)-3-methyldodeca-6,8,10-triene-1,5-dione
CID 169026784

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxycyclohepta-1,3,5-trien-1-yl)-3-(4-methylcyclohepta-1,3,5-trien-1-yl)-3-oxopropanoate?
The IUPAC name of methyl 2-(4-methoxycyclohepta-1,3,5-trien-1-yl)-3-(4-methylcyclohepta-1,3,5-trien-1-yl)-3-oxopropanoate (CID 143548429) is methyl 2-(4-methoxycyclohepta-1,3,5-trien-1-yl)-3-(4-methylcyclohepta-1,3,5-trien-1-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 2-(4-methoxycyclohepta-1,3,5-trien-1-yl)-3-(4-methylcyclohepta-1,3,5-trien-1-yl)-3-oxopropanoate?
The canonical SMILES for methyl 2-(4-methoxycyclohepta-1,3,5-trien-1-yl)-3-(4-methylcyclohepta-1,3,5-trien-1-yl)-3-oxopropanoate is COC(=O)C(C(=O)C1=CC=C(C)C=CC1)C1=CC=C(OC)C=CC1.
What is the InChIKey of methyl 2-(4-methoxycyclohepta-1,3,5-trien-1-yl)-3-(4-methylcyclohepta-1,3,5-trien-1-yl)-3-oxopropanoate?
The InChIKey is OYGRTIPOTVFCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-14-6-4-8-16(11-10-14)19(21)18(20(22)24-3)15-7-5-9-17(23-2)13-12-15/h4-6,9-13,18H,7-8H2,1-3H3.
What are the key properties of methyl 2-(4-methoxycyclohepta-1,3,5-trien-1-yl)-3-(4-methylcyclohepta-1,3,5-trien-1-yl)-3-oxopropanoate?
methyl 2-(4-methoxycyclohepta-1,3,5-trien-1-yl)-3-(4-methylcyclohepta-1,3,5-trien-1-yl)-3-oxopropanoate has a molecular weight of 326.39 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxycyclohepta-1,3,5-trien-1-yl)-3-(4-methylcyclohepta-1,3,5-trien-1-yl)-3-oxopropanoate is sourced from PubChem (CID 143548429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).