(2-methyl-6-oxocyclohexen-1-yl)methyl acetate

C10H14O3 — CID 15871490

IUPAC(2-methyl-6-oxocyclohexen-1-yl)methyl acetate
SMILESCC(=O)OCC1=C(C)CCCC1=O
InChIInChI=1S/C10H14O3/c1-7-4-3-5-10(12)9(7)6-13-8(2)11/h3-6H2,1-2H3
InChIKeyJUFWGOCSNPFTGZ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.62
Rot. Bonds2

About (2-methyl-6-oxocyclohexen-1-yl)methyl acetate

(2-methyl-6-oxocyclohexen-1-yl)methyl acetate (PubChem CID 15871490) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (2-methyl-6-oxocyclohexen-1-yl)methyl acetate.

Molecular Properties

Compound Name(2-methyl-6-oxocyclohexen-1-yl)methyl acetate
PubChem CID15871490
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(2-methyl-6-oxocyclohexen-1-yl)methyl acetate
SMILESCC(=O)OCC1=C(C)CCCC1=O
InChIInChI=1S/C10H14O3/c1-7-4-3-5-10(12)9(7)6-13-8(2)11/h3-6H2,1-2H3
InChIKeyJUFWGOCSNPFTGZ-UHFFFAOYSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methoxymethyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate
CID 102393876
methyl 4-(2-methyl-6-oxocyclohexen-1-yl)butanoate
CID 102393871
ethyl 2-methyl-6-oxocyclohexene-1-carboxylate
CID 10726108
2-but-3-ynyl-3-methylcyclohex-2-en-1-one
CID 12853071
(2-acetyl-3-oxocyclohexen-1-yl) acetate
CID 101237580
(cyclohexane);ethyl acetate
CID 173021642
pentadecakis(cyclohexane);ethyl acetate
CID 173010680
[3,6,7-tris(acetyloxymethyl)-1,4,5,8-tetrahydronaphthalen-2-yl]methyl acetate
CID 10093584
2-(3-cyclohexylpropyl)-3-methylcyclohex-2-en-1-one
CID 71400842
ethyl (2E)-2-hydroxy-2-(2-oxocyclohexylidene)acetate
CID 71775973
(5-acetyl-3,6-dimethylpyrazin-2-yl)methyl acetate
CID 58387224
ethyl 3-(6-oxo-2-prop-2-ynoxycyclohexen-1-yl)propanoate
CID 135041758

Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-oxocyclohexen-1-yl)methyl acetate?
The IUPAC name of (2-methyl-6-oxocyclohexen-1-yl)methyl acetate (CID 15871490) is (2-methyl-6-oxocyclohexen-1-yl)methyl acetate.
What is the SMILES notation for (2-methyl-6-oxocyclohexen-1-yl)methyl acetate?
The canonical SMILES for (2-methyl-6-oxocyclohexen-1-yl)methyl acetate is CC(=O)OCC1=C(C)CCCC1=O.
What is the InChIKey of (2-methyl-6-oxocyclohexen-1-yl)methyl acetate?
The InChIKey is JUFWGOCSNPFTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7-4-3-5-10(12)9(7)6-13-8(2)11/h3-6H2,1-2H3.
What are the key properties of (2-methyl-6-oxocyclohexen-1-yl)methyl acetate?
(2-methyl-6-oxocyclohexen-1-yl)methyl acetate has a molecular weight of 182.22 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-oxocyclohexen-1-yl)methyl acetate is sourced from PubChem (CID 15871490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).