dipropan-2-yl 4-methyl-2,6-dioxoheptanedioate

C14H22O6 — CID 90416995

IUPACdipropan-2-yl 4-methyl-2,6-dioxoheptanedioate
SMILESCC(CC(=O)C(=O)OC(C)C)CC(=O)C(=O)OC(C)C
InChIInChI=1S/C14H22O6/c1-8(2)19-13(17)11(15)6-10(5)7-12(16)14(18)20-9(3)4/h8-10H,6-7H2,1-5H3
InChIKeyGMRNMNAEHMFBRC-UHFFFAOYSA-N
MW286.32 g/mol
LogP1.44
Rot. Bonds8

About dipropan-2-yl 4-methyl-2,6-dioxoheptanedioate

dipropan-2-yl 4-methyl-2,6-dioxoheptanedioate (PubChem CID 90416995) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is dipropan-2-yl 4-methyl-2,6-dioxoheptanedioate.

Molecular Properties

Compound Namedipropan-2-yl 4-methyl-2,6-dioxoheptanedioate
PubChem CID90416995
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Namedipropan-2-yl 4-methyl-2,6-dioxoheptanedioate
SMILESCC(CC(=O)C(=O)OC(C)C)CC(=O)C(=O)OC(C)C
InChIInChI=1S/C14H22O6/c1-8(2)19-13(17)11(15)6-10(5)7-12(16)14(18)20-9(3)4/h8-10H,6-7H2,1-5H3
InChIKeyGMRNMNAEHMFBRC-UHFFFAOYSA-N
XLogP1.44
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 4-methyl-2,6-dioxoheptanedioate?
The IUPAC name of dipropan-2-yl 4-methyl-2,6-dioxoheptanedioate (CID 90416995) is dipropan-2-yl 4-methyl-2,6-dioxoheptanedioate.
What is the SMILES notation for dipropan-2-yl 4-methyl-2,6-dioxoheptanedioate?
The canonical SMILES for dipropan-2-yl 4-methyl-2,6-dioxoheptanedioate is CC(CC(=O)C(=O)OC(C)C)CC(=O)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 4-methyl-2,6-dioxoheptanedioate?
The InChIKey is GMRNMNAEHMFBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-8(2)19-13(17)11(15)6-10(5)7-12(16)14(18)20-9(3)4/h8-10H,6-7H2,1-5H3.
What are the key properties of dipropan-2-yl 4-methyl-2,6-dioxoheptanedioate?
dipropan-2-yl 4-methyl-2,6-dioxoheptanedioate has a molecular weight of 286.32 g/mol, XLogP of 1.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 4-methyl-2,6-dioxoheptanedioate is sourced from PubChem (CID 90416995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).