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

C13H22O3 — CID 134235846

IUPAC(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) acetate
SMILESC=C(C)C(=O)CC(C)(C)C(C)(C)OC(C)=O
InChIInChI=1S/C13H22O3/c1-9(2)11(15)8-12(4,5)13(6,7)16-10(3)14/h1,8H2,2-7H3
InChIKeyLQJOBHVMECEEAW-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.89
Rot. Bonds5

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

(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) acetate (PubChem CID 134235846) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) acetate.

Molecular Properties

Compound Name(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) acetate
PubChem CID134235846
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) acetate
SMILESC=C(C)C(=O)CC(C)(C)C(C)(C)OC(C)=O
InChIInChI=1S/C13H22O3/c1-9(2)11(15)8-12(4,5)13(6,7)16-10(3)14/h1,8H2,2-7H3
InChIKeyLQJOBHVMECEEAW-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.89
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) acetate?
The IUPAC name of (2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) acetate (CID 134235846) is (2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) acetate.
What is the SMILES notation for (2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) acetate?
The canonical SMILES for (2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) acetate is C=C(C)C(=O)CC(C)(C)C(C)(C)OC(C)=O.
What is the InChIKey of (2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) acetate?
The InChIKey is LQJOBHVMECEEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(2)11(15)8-12(4,5)13(6,7)16-10(3)14/h1,8H2,2-7H3.
What are the key properties of (2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) acetate?
(2,3,3,6-tetramethyl-5-oxohept-6-en-2-yl) acetate has a molecular weight of 226.32 g/mol, XLogP of 2.89, 5 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) acetate is sourced from PubChem (CID 134235846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).