2-[2-[2-[2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate

C28H40N2O10 — CID 121449806

IUPAC2-[2-[2-[2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOCCOCCOCCOC(=O)Oc1c(Cc2ccccc2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C28H40N2O10/c1-6-28(2,3)25(32)38-18-16-36-14-12-35-13-15-37-17-19-39-27(34)40-24-22(20-21-10-8-7-9-11-21)23(31)29(4)26(33)30(24)5/h7-11H,6,12-20H2,1-5H3
InChIKeySHTQGQYWKUCRTI-UHFFFAOYSA-N
MW564.63 g/mol
LogP2.22
Rot. Bonds17

About 2-[2-[2-[2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate

2-[2-[2-[2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate (PubChem CID 121449806) has the molecular formula C28H40N2O10 and a molecular weight of 564.63 g/mol. Its IUPAC name is 2-[2-[2-[2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[2-[2-[2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate
PubChem CID121449806
Molecular FormulaC28H40N2O10
Molecular Weight564.63 g/mol
Exact Mass564.27
IUPAC Name2-[2-[2-[2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOCCOCCOCCOC(=O)Oc1c(Cc2ccccc2)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C28H40N2O10/c1-6-28(2,3)25(32)38-18-16-36-14-12-35-13-15-37-17-19-39-27(34)40-24-22(20-21-10-8-7-9-11-21)23(31)29(4)26(33)30(24)5/h7-11H,6,12-20H2,1-5H3
InChIKeySHTQGQYWKUCRTI-UHFFFAOYSA-N
XLogP2.22
TPSA133.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[2-[2-[2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate (CID 121449806) is 2-[2-[2-[2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[2-[2-[2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[2-[2-[2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOCCOCCOCCOC(=O)Oc1c(Cc2ccccc2)c(=O)n(C)c(=O)n1C.
What is the InChIKey of 2-[2-[2-[2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate?
The InChIKey is SHTQGQYWKUCRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O10/c1-6-28(2,3)25(32)38-18-16-36-14-12-35-13-15-37-17-19-39-27(34)40-24-22(20-21-10-8-7-9-11-21)23(31)29(4)26(33)30(24)5/h7-11H,6,12-20H2,1-5H3.
What are the key properties of 2-[2-[2-[2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate?
2-[2-[2-[2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate has a molecular weight of 564.63 g/mol, XLogP of 2.22, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(5-benzyl-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxycarbonyloxyethoxy]ethoxy]ethoxy]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 121449806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).