(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanoate

C19H34O3 — CID 134235847

IUPAC(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanoate
SMILESC=C(C)C(=O)CC(C)(C)C(C)(C)OC(=O)C(C)(C)C(C)(C)C
InChIInChI=1S/C19H34O3/c1-13(2)14(20)12-17(6,7)19(10,11)22-15(21)18(8,9)16(3,4)5/h1,12H2,2-11H3
InChIKeyBEIVQVCDWUMILK-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.94
Rot. Bonds6

About (2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanoate

(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanoate (PubChem CID 134235847) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is (2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanoate.

Molecular Properties

Compound Name(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanoate
PubChem CID134235847
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanoate
SMILESC=C(C)C(=O)CC(C)(C)C(C)(C)OC(=O)C(C)(C)C(C)(C)C
InChIInChI=1S/C19H34O3/c1-13(2)14(20)12-17(6,7)19(10,11)22-15(21)18(8,9)16(3,4)5/h1,12H2,2-11H3
InChIKeyBEIVQVCDWUMILK-UHFFFAOYSA-N
XLogP4.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanoate?
The IUPAC name of (2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanoate (CID 134235847) is (2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanoate.
What is the SMILES notation for (2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanoate?
The canonical SMILES for (2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanoate is C=C(C)C(=O)CC(C)(C)C(C)(C)OC(=O)C(C)(C)C(C)(C)C.
What is the InChIKey of (2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanoate?
The InChIKey is BEIVQVCDWUMILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-13(2)14(20)12-17(6,7)19(10,11)22-15(21)18(8,9)16(3,4)5/h1,12H2,2-11H3.
What are the key properties of (2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanoate?
(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanoate has a molecular weight of 310.48 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) 2,2,3,3-tetramethylbutanoate is sourced from PubChem (CID 134235847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).