5-(1-methoxyethyl)-5-methylcyclohex-2-ene-1,4-dione

C10H14O3 — CID 57213885

IUPAC5-(1-methoxyethyl)-5-methylcyclohex-2-ene-1,4-dione
SMILESCOC(C)C1(C)CC(=O)C=CC1=O
InChIInChI=1S/C10H14O3/c1-7(13-3)10(2)6-8(11)4-5-9(10)12/h4-5,7H,6H2,1-3H3
InChIKeyYBCGQTYLVKLPFV-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.13
Rot. Bonds2

About 5-(1-methoxyethyl)-5-methylcyclohex-2-ene-1,4-dione

5-(1-methoxyethyl)-5-methylcyclohex-2-ene-1,4-dione (PubChem CID 57213885) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 5-(1-methoxyethyl)-5-methylcyclohex-2-ene-1,4-dione.

Molecular Properties

Compound Name5-(1-methoxyethyl)-5-methylcyclohex-2-ene-1,4-dione
PubChem CID57213885
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name5-(1-methoxyethyl)-5-methylcyclohex-2-ene-1,4-dione
SMILESCOC(C)C1(C)CC(=O)C=CC1=O
InChIInChI=1S/C10H14O3/c1-7(13-3)10(2)6-8(11)4-5-9(10)12/h4-5,7H,6H2,1-3H3
InChIKeyYBCGQTYLVKLPFV-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methoxyethyl)-5-methylcyclohex-2-ene-1,4-dione?
The IUPAC name of 5-(1-methoxyethyl)-5-methylcyclohex-2-ene-1,4-dione (CID 57213885) is 5-(1-methoxyethyl)-5-methylcyclohex-2-ene-1,4-dione.
What is the SMILES notation for 5-(1-methoxyethyl)-5-methylcyclohex-2-ene-1,4-dione?
The canonical SMILES for 5-(1-methoxyethyl)-5-methylcyclohex-2-ene-1,4-dione is COC(C)C1(C)CC(=O)C=CC1=O.
What is the InChIKey of 5-(1-methoxyethyl)-5-methylcyclohex-2-ene-1,4-dione?
The InChIKey is YBCGQTYLVKLPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(13-3)10(2)6-8(11)4-5-9(10)12/h4-5,7H,6H2,1-3H3.
What are the key properties of 5-(1-methoxyethyl)-5-methylcyclohex-2-ene-1,4-dione?
5-(1-methoxyethyl)-5-methylcyclohex-2-ene-1,4-dione has a molecular weight of 182.22 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methoxyethyl)-5-methylcyclohex-2-ene-1,4-dione is sourced from PubChem (CID 57213885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).