(2,2-dimethyl-5-oxocyclohex-3-en-1-yl) acetate

C10H14O3 — CID 18320102

IUPAC(2,2-dimethyl-5-oxocyclohex-3-en-1-yl) acetate
SMILESCC(=O)OC1CC(=O)C=CC1(C)C
InChIInChI=1S/C10H14O3/c1-7(11)13-9-6-8(12)4-5-10(9,2)3/h4-5,9H,6H2,1-3H3
InChIKeyOBTDFQSWYGKVFA-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds1

About (2,2-dimethyl-5-oxocyclohex-3-en-1-yl) acetate

(2,2-dimethyl-5-oxocyclohex-3-en-1-yl) acetate (PubChem CID 18320102) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (2,2-dimethyl-5-oxocyclohex-3-en-1-yl) acetate.

Molecular Properties

Compound Name(2,2-dimethyl-5-oxocyclohex-3-en-1-yl) acetate
PubChem CID18320102
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(2,2-dimethyl-5-oxocyclohex-3-en-1-yl) acetate
SMILESCC(=O)OC1CC(=O)C=CC1(C)C
InChIInChI=1S/C10H14O3/c1-7(11)13-9-6-8(12)4-5-10(9,2)3/h4-5,9H,6H2,1-3H3
InChIKeyOBTDFQSWYGKVFA-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-5-oxocyclohex-3-en-1-yl) acetate?
The IUPAC name of (2,2-dimethyl-5-oxocyclohex-3-en-1-yl) acetate (CID 18320102) is (2,2-dimethyl-5-oxocyclohex-3-en-1-yl) acetate.
What is the SMILES notation for (2,2-dimethyl-5-oxocyclohex-3-en-1-yl) acetate?
The canonical SMILES for (2,2-dimethyl-5-oxocyclohex-3-en-1-yl) acetate is CC(=O)OC1CC(=O)C=CC1(C)C.
What is the InChIKey of (2,2-dimethyl-5-oxocyclohex-3-en-1-yl) acetate?
The InChIKey is OBTDFQSWYGKVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(11)13-9-6-8(12)4-5-10(9,2)3/h4-5,9H,6H2,1-3H3.
What are the key properties of (2,2-dimethyl-5-oxocyclohex-3-en-1-yl) acetate?
(2,2-dimethyl-5-oxocyclohex-3-en-1-yl) acetate has a molecular weight of 182.22 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-5-oxocyclohex-3-en-1-yl) acetate is sourced from PubChem (CID 18320102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).