1-O-methyl 4-O-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanedioate

C20H34O5 — CID 147387131

IUPAC1-O-methyl 4-O-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanedioate
SMILESC=C(C)C(=O)CC(C)(C)C(C)(C)OC(=O)C(C)(C)C(C)(C)C(=O)OC
InChIInChI=1S/C20H34O5/c1-13(2)14(21)12-17(3,4)20(9,10)25-16(23)19(7,8)18(5,6)15(22)24-11/h1,12H2,2-11H3
InChIKeyDMDAFTNZCKWEDY-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.10
Rot. Bonds8

About 1-O-methyl 4-O-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanedioate

1-O-methyl 4-O-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanedioate (PubChem CID 147387131) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 1-O-methyl 4-O-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanedioate
PubChem CID147387131
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name1-O-methyl 4-O-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanedioate
SMILESC=C(C)C(=O)CC(C)(C)C(C)(C)OC(=O)C(C)(C)C(C)(C)C(=O)OC
InChIInChI=1S/C20H34O5/c1-13(2)14(21)12-17(3,4)20(9,10)25-16(23)19(7,8)18(5,6)15(22)24-11/h1,12H2,2-11H3
InChIKeyDMDAFTNZCKWEDY-UHFFFAOYSA-N
XLogP4.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanedioate?
The IUPAC name of 1-O-methyl 4-O-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanedioate (CID 147387131) is 1-O-methyl 4-O-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanedioate.
What is the SMILES notation for 1-O-methyl 4-O-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanedioate?
The canonical SMILES for 1-O-methyl 4-O-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanedioate is C=C(C)C(=O)CC(C)(C)C(C)(C)OC(=O)C(C)(C)C(C)(C)C(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanedioate?
The InChIKey is DMDAFTNZCKWEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O5/c1-13(2)14(21)12-17(3,4)20(9,10)25-16(23)19(7,8)18(5,6)15(22)24-11/h1,12H2,2-11H3.
What are the key properties of 1-O-methyl 4-O-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanedioate?
1-O-methyl 4-O-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanedioate has a molecular weight of 354.49 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanedioate is sourced from PubChem (CID 147387131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).