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

C10H14O3 — CID 13380299

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

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

(5,5-dimethyl-2-oxocyclohex-3-en-1-yl) acetate (PubChem CID 13380299) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) acetate.

Molecular Properties

Compound Name(5,5-dimethyl-2-oxocyclohex-3-en-1-yl) acetate
PubChem CID13380299
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(5,5-dimethyl-2-oxocyclohex-3-en-1-yl) acetate
SMILESCC(=O)OC1CC(C)(C)C=CC1=O
InChIInChI=1S/C10H14O3/c1-7(11)13-9-6-10(2,3)5-4-8(9)12/h4-5,9H,6H2,1-3H3
InChIKeyHPDNFMWMEMXMLI-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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Related Compounds

2,5-Di-t-butyl-2h-pyran-3,6-dione
CID 129712420
Acetic acid 2-oxo-cyclohex-3-enyl ester
CID 11389500
2,2,4,4-tetramethylpentan-3-yl (E)-2-oxopent-3-enoate
CID 101913448
(4,6,6-Trimethyl-2-oxocyclohex-3-en-1-yl) butanoate
CID 102405639
6,6-Dimethyl-2-oxo-3-cyclohexen-1-yl acetate
CID 13380300
[(1S,6S)-6-methyl-2-oxocyclohex-3-en-1-yl] acetate
CID 130965023
(3-Methyl-2-oxocyclohex-3-en-1-yl) acetate
CID 11542843
(2,2-Dimethyl-5-oxocyclohex-3-en-1-yl) acetate
CID 18320102
6-Hexoxy-4,4-dimethylcyclohex-2-en-1-one
CID 18320126
(2,2-Dimethyl-5-oxocyclohex-3-en-1-yl) butanoate
CID 18320132
4,4-Dimethyl-6-pentoxycyclohex-2-en-1-one
CID 18320159
(5,5-Dimethyl-2-oxocyclohex-3-en-1-yl) propanoate
CID 18320189

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) acetate?
The IUPAC name of (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) acetate (CID 13380299) is (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) acetate.
What is the SMILES notation for (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) acetate?
The canonical SMILES for (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) acetate is CC(=O)OC1CC(C)(C)C=CC1=O.
What is the InChIKey of (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) acetate?
The InChIKey is HPDNFMWMEMXMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(11)13-9-6-10(2,3)5-4-8(9)12/h4-5,9H,6H2,1-3H3.
What are the key properties of (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) acetate?
(5,5-dimethyl-2-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 (5,5-dimethyl-2-oxocyclohex-3-en-1-yl) acetate is sourced from PubChem (CID 13380299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).