(4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) butanoate

C13H20O3 — CID 102405639

IUPAC(4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) butanoate
SMILESCCCC(=O)OC1C(=O)C=C(C)CC1(C)C
InChIInChI=1S/C13H20O3/c1-5-6-11(15)16-12-10(14)7-9(2)8-13(12,3)4/h7,12H,5-6,8H2,1-4H3
InChIKeyKUCZBUQFNOCGKV-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.64
Rot. Bonds3

About (4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) butanoate

(4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) butanoate (PubChem CID 102405639) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) butanoate.

Molecular Properties

Compound Name(4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) butanoate
PubChem CID102405639
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) butanoate
SMILESCCCC(=O)OC1C(=O)C=C(C)CC1(C)C
InChIInChI=1S/C13H20O3/c1-5-6-11(15)16-12-10(14)7-9(2)8-13(12,3)4/h7,12H,5-6,8H2,1-4H3
InChIKeyKUCZBUQFNOCGKV-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) butanoate?
The IUPAC name of (4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) butanoate (CID 102405639) is (4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) butanoate.
What is the SMILES notation for (4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) butanoate?
The canonical SMILES for (4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) butanoate is CCCC(=O)OC1C(=O)C=C(C)CC1(C)C.
What is the InChIKey of (4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) butanoate?
The InChIKey is KUCZBUQFNOCGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-6-11(15)16-12-10(14)7-9(2)8-13(12,3)4/h7,12H,5-6,8H2,1-4H3.
What are the key properties of (4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) butanoate?
(4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) butanoate has a molecular weight of 224.30 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) butanoate is sourced from PubChem (CID 102405639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).