4-O-(3,3-dimethylbutan-2-yl) 2-O-propyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C17H27NO4 — CID 11722867

IUPAC4-O-(3,3-dimethylbutan-2-yl) 2-O-propyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCCOC(=O)c1[nH]c(C)c(C(=O)OC(C)C(C)(C)C)c1C
InChIInChI=1S/C17H27NO4/c1-8-9-21-16(20)14-10(2)13(11(3)18-14)15(19)22-12(4)17(5,6)7/h12,18H,8-9H2,1-7H3
InChIKeyDOYZAIRDDZPMQZ-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.79
Rot. Bonds5

About 4-O-(3,3-dimethylbutan-2-yl) 2-O-propyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

4-O-(3,3-dimethylbutan-2-yl) 2-O-propyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 11722867) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-O-(3,3-dimethylbutan-2-yl) 2-O-propyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(3,3-dimethylbutan-2-yl) 2-O-propyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID11722867
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name4-O-(3,3-dimethylbutan-2-yl) 2-O-propyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCCOC(=O)c1[nH]c(C)c(C(=O)OC(C)C(C)(C)C)c1C
InChIInChI=1S/C17H27NO4/c1-8-9-21-16(20)14-10(2)13(11(3)18-14)15(19)22-12(4)17(5,6)7/h12,18H,8-9H2,1-7H3
InChIKeyDOYZAIRDDZPMQZ-UHFFFAOYSA-N
XLogP3.79
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-O-(3,3-dimethylbutan-2-yl) 2-O-propyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-(3,3-dimethylbutan-2-yl) 2-O-propyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 11722867) is 4-O-(3,3-dimethylbutan-2-yl) 2-O-propyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-(3,3-dimethylbutan-2-yl) 2-O-propyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-(3,3-dimethylbutan-2-yl) 2-O-propyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCCOC(=O)c1[nH]c(C)c(C(=O)OC(C)C(C)(C)C)c1C.
What is the InChIKey of 4-O-(3,3-dimethylbutan-2-yl) 2-O-propyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is DOYZAIRDDZPMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-8-9-21-16(20)14-10(2)13(11(3)18-14)15(19)22-12(4)17(5,6)7/h12,18H,8-9H2,1-7H3.
What are the key properties of 4-O-(3,3-dimethylbutan-2-yl) 2-O-propyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-(3,3-dimethylbutan-2-yl) 2-O-propyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 309.41 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,3-dimethylbutan-2-yl) 2-O-propyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 11722867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).