triethyl 4-(4-methyl-1,3-dioxetan-2-yl)butane-1,2,3-tricarboxylate

C16H26O8 — CID 70293588

IUPACtriethyl 4-(4-methyl-1,3-dioxetan-2-yl)butane-1,2,3-tricarboxylate
SMILESCCOC(=O)CC(C(=O)OCC)C(CC1OC(C)O1)C(=O)OCC
InChIInChI=1S/C16H26O8/c1-5-20-13(17)8-11(15(18)21-6-2)12(16(19)22-7-3)9-14-23-10(4)24-14/h10-12,14H,5-9H2,1-4H3
InChIKeyNKZBEWYIETWUMR-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.41
Rot. Bonds10

About triethyl 4-(4-methyl-1,3-dioxetan-2-yl)butane-1,2,3-tricarboxylate

triethyl 4-(4-methyl-1,3-dioxetan-2-yl)butane-1,2,3-tricarboxylate (PubChem CID 70293588) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is triethyl 4-(4-methyl-1,3-dioxetan-2-yl)butane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl 4-(4-methyl-1,3-dioxetan-2-yl)butane-1,2,3-tricarboxylate
PubChem CID70293588
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Nametriethyl 4-(4-methyl-1,3-dioxetan-2-yl)butane-1,2,3-tricarboxylate
SMILESCCOC(=O)CC(C(=O)OCC)C(CC1OC(C)O1)C(=O)OCC
InChIInChI=1S/C16H26O8/c1-5-20-13(17)8-11(15(18)21-6-2)12(16(19)22-7-3)9-14-23-10(4)24-14/h10-12,14H,5-9H2,1-4H3
InChIKeyNKZBEWYIETWUMR-UHFFFAOYSA-N
XLogP1.41
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.41
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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Frequently Asked Questions

What is the IUPAC name of triethyl 4-(4-methyl-1,3-dioxetan-2-yl)butane-1,2,3-tricarboxylate?
The IUPAC name of triethyl 4-(4-methyl-1,3-dioxetan-2-yl)butane-1,2,3-tricarboxylate (CID 70293588) is triethyl 4-(4-methyl-1,3-dioxetan-2-yl)butane-1,2,3-tricarboxylate.
What is the SMILES notation for triethyl 4-(4-methyl-1,3-dioxetan-2-yl)butane-1,2,3-tricarboxylate?
The canonical SMILES for triethyl 4-(4-methyl-1,3-dioxetan-2-yl)butane-1,2,3-tricarboxylate is CCOC(=O)CC(C(=O)OCC)C(CC1OC(C)O1)C(=O)OCC.
What is the InChIKey of triethyl 4-(4-methyl-1,3-dioxetan-2-yl)butane-1,2,3-tricarboxylate?
The InChIKey is NKZBEWYIETWUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O8/c1-5-20-13(17)8-11(15(18)21-6-2)12(16(19)22-7-3)9-14-23-10(4)24-14/h10-12,14H,5-9H2,1-4H3.
What are the key properties of triethyl 4-(4-methyl-1,3-dioxetan-2-yl)butane-1,2,3-tricarboxylate?
triethyl 4-(4-methyl-1,3-dioxetan-2-yl)butane-1,2,3-tricarboxylate has a molecular weight of 346.38 g/mol, XLogP of 1.41, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 4-(4-methyl-1,3-dioxetan-2-yl)butane-1,2,3-tricarboxylate is sourced from PubChem (CID 70293588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).