5-O-methyl 1-O-(4-methyl-2-oxooxan-4-yl) 4-ethyl-2,2-dimethylpentanedioate

C16H26O6 — CID 20675709

IUPAC5-O-methyl 1-O-(4-methyl-2-oxooxan-4-yl) 4-ethyl-2,2-dimethylpentanedioate
SMILESCCC(CC(C)(C)C(=O)OC1(C)CCOC(=O)C1)C(=O)OC
InChIInChI=1S/C16H26O6/c1-6-11(13(18)20-5)9-15(2,3)14(19)22-16(4)7-8-21-12(17)10-16/h11H,6-10H2,1-5H3
InChIKeyLTCXQVVSOLPVQQ-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.24
Rot. Bonds6

About 5-O-methyl 1-O-(4-methyl-2-oxooxan-4-yl) 4-ethyl-2,2-dimethylpentanedioate

5-O-methyl 1-O-(4-methyl-2-oxooxan-4-yl) 4-ethyl-2,2-dimethylpentanedioate (PubChem CID 20675709) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 5-O-methyl 1-O-(4-methyl-2-oxooxan-4-yl) 4-ethyl-2,2-dimethylpentanedioate.

Molecular Properties

Compound Name5-O-methyl 1-O-(4-methyl-2-oxooxan-4-yl) 4-ethyl-2,2-dimethylpentanedioate
PubChem CID20675709
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name5-O-methyl 1-O-(4-methyl-2-oxooxan-4-yl) 4-ethyl-2,2-dimethylpentanedioate
SMILESCCC(CC(C)(C)C(=O)OC1(C)CCOC(=O)C1)C(=O)OC
InChIInChI=1S/C16H26O6/c1-6-11(13(18)20-5)9-15(2,3)14(19)22-16(4)7-8-21-12(17)10-16/h11H,6-10H2,1-5H3
InChIKeyLTCXQVVSOLPVQQ-UHFFFAOYSA-N
XLogP2.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-O-methyl 1-O-(4-methyl-2-oxooxan-4-yl) 4-ethyl-2,2-dimethylpentanedioate?
The IUPAC name of 5-O-methyl 1-O-(4-methyl-2-oxooxan-4-yl) 4-ethyl-2,2-dimethylpentanedioate (CID 20675709) is 5-O-methyl 1-O-(4-methyl-2-oxooxan-4-yl) 4-ethyl-2,2-dimethylpentanedioate.
What is the SMILES notation for 5-O-methyl 1-O-(4-methyl-2-oxooxan-4-yl) 4-ethyl-2,2-dimethylpentanedioate?
The canonical SMILES for 5-O-methyl 1-O-(4-methyl-2-oxooxan-4-yl) 4-ethyl-2,2-dimethylpentanedioate is CCC(CC(C)(C)C(=O)OC1(C)CCOC(=O)C1)C(=O)OC.
What is the InChIKey of 5-O-methyl 1-O-(4-methyl-2-oxooxan-4-yl) 4-ethyl-2,2-dimethylpentanedioate?
The InChIKey is LTCXQVVSOLPVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O6/c1-6-11(13(18)20-5)9-15(2,3)14(19)22-16(4)7-8-21-12(17)10-16/h11H,6-10H2,1-5H3.
What are the key properties of 5-O-methyl 1-O-(4-methyl-2-oxooxan-4-yl) 4-ethyl-2,2-dimethylpentanedioate?
5-O-methyl 1-O-(4-methyl-2-oxooxan-4-yl) 4-ethyl-2,2-dimethylpentanedioate has a molecular weight of 314.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 1-O-(4-methyl-2-oxooxan-4-yl) 4-ethyl-2,2-dimethylpentanedioate is sourced from PubChem (CID 20675709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).