bis(3-methoxy-2,2-dimethyl-3-oxopropyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate

C19H28O8 — CID 10915984

IUPACbis(3-methoxy-2,2-dimethyl-3-oxopropyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
SMILESCOC(=O)C(C)(C)COC(=O)C1=C(C(=O)OCC(C)(C)C(=O)OC)C1(C)C
InChIInChI=1S/C19H28O8/c1-17(2,15(22)24-7)9-26-13(20)11-12(19(11,5)6)14(21)27-10-18(3,4)16(23)25-8/h9-10H2,1-8H3
InChIKeyAEECPXZRWFWTGA-UHFFFAOYSA-N
MW384.43 g/mol
LogP1.81
Rot. Bonds8

About bis(3-methoxy-2,2-dimethyl-3-oxopropyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate

bis(3-methoxy-2,2-dimethyl-3-oxopropyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate (PubChem CID 10915984) has the molecular formula C19H28O8 and a molecular weight of 384.43 g/mol. Its IUPAC name is bis(3-methoxy-2,2-dimethyl-3-oxopropyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(3-methoxy-2,2-dimethyl-3-oxopropyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
PubChem CID10915984
Molecular FormulaC19H28O8
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Namebis(3-methoxy-2,2-dimethyl-3-oxopropyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
SMILESCOC(=O)C(C)(C)COC(=O)C1=C(C(=O)OCC(C)(C)C(=O)OC)C1(C)C
InChIInChI=1S/C19H28O8/c1-17(2,15(22)24-7)9-26-13(20)11-12(19(11,5)6)14(21)27-10-18(3,4)16(23)25-8/h9-10H2,1-8H3
InChIKeyAEECPXZRWFWTGA-UHFFFAOYSA-N
XLogP1.81
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-Cyclopropene-1,2-dicarboxylic acid, 3,3-dimethyl-, dimethyl ester
CID 11816262
2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10893240
Bis(2-methoxyethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10956648
Bis(2-methoxy-2-oxoethyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11044776
Dipropyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 11746732
Ditert-butyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 15189596
Diethyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 86198726
Pentamethyl 5-(methoxymethyl)cyclopenta-1,3-diene-1,2,3,4,5-pentacarboxylate
CID 10092371
trimethyl (Z)-1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate
CID 90129042
Trimethyl 1-(methoxymethyl)but-1-ene-1,2,4-tricarboxylate
CID 123141165
2-O-(3-methoxy-2,2-dimethyl-3-oxopropyl) 1-O-methyl 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10859024
bis[(2R)-1-ethoxy-1-oxopropan-2-yl] 3,3-dimethylcyclopropene-1,2-dicarboxylate
CID 10893638

Frequently Asked Questions

What is the IUPAC name of bis(3-methoxy-2,2-dimethyl-3-oxopropyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The IUPAC name of bis(3-methoxy-2,2-dimethyl-3-oxopropyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate (CID 10915984) is bis(3-methoxy-2,2-dimethyl-3-oxopropyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate.
What is the SMILES notation for bis(3-methoxy-2,2-dimethyl-3-oxopropyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The canonical SMILES for bis(3-methoxy-2,2-dimethyl-3-oxopropyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate is COC(=O)C(C)(C)COC(=O)C1=C(C(=O)OCC(C)(C)C(=O)OC)C1(C)C.
What is the InChIKey of bis(3-methoxy-2,2-dimethyl-3-oxopropyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate?
The InChIKey is AEECPXZRWFWTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O8/c1-17(2,15(22)24-7)9-26-13(20)11-12(19(11,5)6)14(21)27-10-18(3,4)16(23)25-8/h9-10H2,1-8H3.
What are the key properties of bis(3-methoxy-2,2-dimethyl-3-oxopropyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate?
bis(3-methoxy-2,2-dimethyl-3-oxopropyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate has a molecular weight of 384.43 g/mol, XLogP of 1.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methoxy-2,2-dimethyl-3-oxopropyl) 3,3-dimethylcyclopropene-1,2-dicarboxylate is sourced from PubChem (CID 10915984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).