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

C19H32O6 — CID 20675711

IUPAC5-O-tert-butyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate
SMILESCCC(C)(CC(C)C(=O)OC(C)(C)C)C(=O)OC1(C)CCOC(=O)C1
InChIInChI=1S/C19H32O6/c1-8-18(6,11-13(2)15(21)24-17(3,4)5)16(22)25-19(7)9-10-23-14(20)12-19/h13H,8-12H2,1-7H3
InChIKeyGIBVHOYSFBVZPK-UHFFFAOYSA-N
MW356.46 g/mol
LogP3.41
Rot. Bonds6

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

5-O-tert-butyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate (PubChem CID 20675711) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate
PubChem CID20675711
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name5-O-tert-butyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate
SMILESCCC(C)(CC(C)C(=O)OC(C)(C)C)C(=O)OC1(C)CCOC(=O)C1
InChIInChI=1S/C19H32O6/c1-8-18(6,11-13(2)15(21)24-17(3,4)5)16(22)25-19(7)9-10-23-14(20)12-19/h13H,8-12H2,1-7H3
InChIKeyGIBVHOYSFBVZPK-UHFFFAOYSA-N
XLogP3.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.41
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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Related Compounds

5-O-methoxysulfinyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate
CID 20675708
(4-methyl-2-oxooxan-4-yl) 2-methylpropanoate
CID 71022077
1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane
CID 159547180
(4-methyl-2-oxooxan-4-yl) 6-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-4-(4-hydroxyphenyl)-2-methylheptanoate
CID 20675707
(4-methyl-2-oxooxan-4-yl) 3-methyl-2-propan-2-ylbut-2-enoate
CID 70860468
1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 4-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-ethyl-2,4-dimethylpentanedioate
CID 21136848
2,2,4,6-tetramethyl-4-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-6-[(2-propyl-2-adamantyl)oxycarbonyl]octanoic acid
CID 59049045
1-O-(3,5-dihydroxy-1-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-4-[3-(methanesulfonamido)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylpentanedioate
CID 22895702
(3-methyl-5-oxooxolan-3-yl) 2-iodo-2-methylbutanoate
CID 129121603
(4-methyl-2-oxooxan-4-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
CID 152945948
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
(1,5-dihydroxy-3-methyl-3-bicyclo[3.3.1]nonanyl) 2-ethyl-2,4-dimethylpentanoate
CID 134460944

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate (CID 20675711) is 5-O-tert-butyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate is CCC(C)(CC(C)C(=O)OC(C)(C)C)C(=O)OC1(C)CCOC(=O)C1.
What is the InChIKey of 5-O-tert-butyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate?
The InChIKey is GIBVHOYSFBVZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O6/c1-8-18(6,11-13(2)15(21)24-17(3,4)5)16(22)25-19(7)9-10-23-14(20)12-19/h13H,8-12H2,1-7H3.
What are the key properties of 5-O-tert-butyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate?
5-O-tert-butyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate has a molecular weight of 356.46 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-(4-methyl-2-oxooxan-4-yl) 2-ethyl-2,4-dimethylpentanedioate is sourced from PubChem (CID 20675711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).