4-(2,5,6,6-tetramethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate

C16H26O3 — CID 53439780

IUPAC4-(2,5,6,6-tetramethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate
SMILESCC(=O)OC(C)CCC1=C(C)C(=O)CC(C)C1(C)C
InChIInChI=1S/C16H26O3/c1-10-9-15(18)12(3)14(16(10,5)6)8-7-11(2)19-13(4)17/h10-11H,7-9H2,1-6H3
InChIKeyWZXHNBQEWRVSQO-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.67
Rot. Bonds4

About 4-(2,5,6,6-tetramethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate

4-(2,5,6,6-tetramethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate (PubChem CID 53439780) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 4-(2,5,6,6-tetramethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate.

Molecular Properties

Compound Name4-(2,5,6,6-tetramethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate
PubChem CID53439780
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name4-(2,5,6,6-tetramethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate
SMILESCC(=O)OC(C)CCC1=C(C)C(=O)CC(C)C1(C)C
InChIInChI=1S/C16H26O3/c1-10-9-15(18)12(3)14(16(10,5)6)8-7-11(2)19-13(4)17/h10-11H,7-9H2,1-6H3
InChIKeyWZXHNBQEWRVSQO-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5,6,6-tetramethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate?
The IUPAC name of 4-(2,5,6,6-tetramethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate (CID 53439780) is 4-(2,5,6,6-tetramethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate.
What is the SMILES notation for 4-(2,5,6,6-tetramethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate?
The canonical SMILES for 4-(2,5,6,6-tetramethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate is CC(=O)OC(C)CCC1=C(C)C(=O)CC(C)C1(C)C.
What is the InChIKey of 4-(2,5,6,6-tetramethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate?
The InChIKey is WZXHNBQEWRVSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-10-9-15(18)12(3)14(16(10,5)6)8-7-11(2)19-13(4)17/h10-11H,7-9H2,1-6H3.
What are the key properties of 4-(2,5,6,6-tetramethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate?
4-(2,5,6,6-tetramethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate has a molecular weight of 266.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5,6,6-tetramethyl-3-oxocyclohexen-1-yl)butan-2-yl acetate is sourced from PubChem (CID 53439780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).