dimethyl 2-[[4-(2,2-dimethylpropanoyloxy)-5-methylcyclohepta-1,3,5-trien-1-yl]methyl]propanedioate

C19H26O6 — CID 135061887

IUPACdimethyl 2-[[4-(2,2-dimethylpropanoyloxy)-5-methylcyclohepta-1,3,5-trien-1-yl]methyl]propanedioate
SMILESCOC(=O)C(CC1=CC=C(OC(=O)C(C)(C)C)C(C)=CC1)C(=O)OC
InChIInChI=1S/C19H26O6/c1-12-7-8-13(11-14(16(20)23-5)17(21)24-6)9-10-15(12)25-18(22)19(2,3)4/h7,9-10,14H,8,11H2,1-6H3
InChIKeyNMQJCIQAFIPKAP-UHFFFAOYSA-N
MW350.41 g/mol
LogP3.09
Rot. Bonds5

About dimethyl 2-[[4-(2,2-dimethylpropanoyloxy)-5-methylcyclohepta-1,3,5-trien-1-yl]methyl]propanedioate

dimethyl 2-[[4-(2,2-dimethylpropanoyloxy)-5-methylcyclohepta-1,3,5-trien-1-yl]methyl]propanedioate (PubChem CID 135061887) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is dimethyl 2-[[4-(2,2-dimethylpropanoyloxy)-5-methylcyclohepta-1,3,5-trien-1-yl]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-(2,2-dimethylpropanoyloxy)-5-methylcyclohepta-1,3,5-trien-1-yl]methyl]propanedioate
PubChem CID135061887
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Namedimethyl 2-[[4-(2,2-dimethylpropanoyloxy)-5-methylcyclohepta-1,3,5-trien-1-yl]methyl]propanedioate
SMILESCOC(=O)C(CC1=CC=C(OC(=O)C(C)(C)C)C(C)=CC1)C(=O)OC
InChIInChI=1S/C19H26O6/c1-12-7-8-13(11-14(16(20)23-5)17(21)24-6)9-10-15(12)25-18(22)19(2,3)4/h7,9-10,14H,8,11H2,1-6H3
InChIKeyNMQJCIQAFIPKAP-UHFFFAOYSA-N
XLogP3.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[[4-(2,2-dimethylpropanoyloxy)-5-methylcyclohepta-1,3,5-trien-1-yl]methyl]propanedioate with MolForge

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Related Compounds

diethyl 2-[(5E)-3-ethoxy-2-ethoxycarbonyl-5-ethylidenecyclopenta-1,3-dien-1-yl]propanedioate
CID 10522912
dimethyl (3aR)-6-(2,2-dimethylpropanoyloxy)-3,3a-dihydro-1H-azulene-2,2-dicarboxylate
CID 102129904
4-Methoxy-3-(3-methylbutanoyl)-6-(2-methylpropyl)pyran-2-one
CID 141881767
Ethane;methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate
CID 143663790
dimethyl 2-[(E)-4-acetyloxy-2-tert-butylbut-2-enyl]propanedioate
CID 10859555
dimethyl 2-[(3Z)-3-(4-methoxycyclohexa-2,4-dien-1-ylidene)butan-2-yl]propanedioate
CID 101127965
dimethyl 2-[1-[(E)-but-2-en-2-yl]-4-methoxycyclohexa-2,4-dien-1-yl]propanedioate
CID 101127970
trimethyl (E)-1-(6-oxopyran-2-yl)hept-5-ene-1,1,6-tricarboxylate
CID 101455336
dimethyl 6-(2,2-dimethylpropanoyloxy)-8-methyl-3,3a-dihydro-1H-azulene-2,2-dicarboxylate
CID 101958285
dimethyl (4E)-3-methylidene-4-(1-prop-2-enoxyethylidene)cyclopentane-1,1-dicarboxylate
CID 102167287
Methyl 3-(4-methoxy-3,5-dimethylcyclohepta-2,4-dien-1-yl)-3-oxopropanoate
CID 143663791
dimethyl 2-[(2Z)-2-(4-methoxycyclohexa-2,4-dien-1-ylidene)propyl]propanedioate
CID 177482938

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-(2,2-dimethylpropanoyloxy)-5-methylcyclohepta-1,3,5-trien-1-yl]methyl]propanedioate?
The IUPAC name of dimethyl 2-[[4-(2,2-dimethylpropanoyloxy)-5-methylcyclohepta-1,3,5-trien-1-yl]methyl]propanedioate (CID 135061887) is dimethyl 2-[[4-(2,2-dimethylpropanoyloxy)-5-methylcyclohepta-1,3,5-trien-1-yl]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[4-(2,2-dimethylpropanoyloxy)-5-methylcyclohepta-1,3,5-trien-1-yl]methyl]propanedioate?
The canonical SMILES for dimethyl 2-[[4-(2,2-dimethylpropanoyloxy)-5-methylcyclohepta-1,3,5-trien-1-yl]methyl]propanedioate is COC(=O)C(CC1=CC=C(OC(=O)C(C)(C)C)C(C)=CC1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[4-(2,2-dimethylpropanoyloxy)-5-methylcyclohepta-1,3,5-trien-1-yl]methyl]propanedioate?
The InChIKey is NMQJCIQAFIPKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6/c1-12-7-8-13(11-14(16(20)23-5)17(21)24-6)9-10-15(12)25-18(22)19(2,3)4/h7,9-10,14H,8,11H2,1-6H3.
What are the key properties of dimethyl 2-[[4-(2,2-dimethylpropanoyloxy)-5-methylcyclohepta-1,3,5-trien-1-yl]methyl]propanedioate?
dimethyl 2-[[4-(2,2-dimethylpropanoyloxy)-5-methylcyclohepta-1,3,5-trien-1-yl]methyl]propanedioate has a molecular weight of 350.41 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-(2,2-dimethylpropanoyloxy)-5-methylcyclohepta-1,3,5-trien-1-yl]methyl]propanedioate is sourced from PubChem (CID 135061887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).