3-ethoxy-6-(3-methylbutyl)cyclohex-2-en-1-one

C13H22O2 — CID 10242233

IUPAC3-ethoxy-6-(3-methylbutyl)cyclohex-2-en-1-one
SMILESCCOC1=CC(=O)C(CCC(C)C)CC1
InChIInChI=1S/C13H22O2/c1-4-15-12-8-7-11(13(14)9-12)6-5-10(2)3/h9-11H,4-8H2,1-3H3
InChIKeyNZYNNZZTNABFCU-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.32
Rot. Bonds5

About 3-ethoxy-6-(3-methylbutyl)cyclohex-2-en-1-one

3-ethoxy-6-(3-methylbutyl)cyclohex-2-en-1-one (PubChem CID 10242233) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-ethoxy-6-(3-methylbutyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-ethoxy-6-(3-methylbutyl)cyclohex-2-en-1-one
PubChem CID10242233
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name3-ethoxy-6-(3-methylbutyl)cyclohex-2-en-1-one
SMILESCCOC1=CC(=O)C(CCC(C)C)CC1
InChIInChI=1S/C13H22O2/c1-4-15-12-8-7-11(13(14)9-12)6-5-10(2)3/h9-11H,4-8H2,1-3H3
InChIKeyNZYNNZZTNABFCU-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-6-(3-methylbutyl)cyclohex-2-en-1-one?
The IUPAC name of 3-ethoxy-6-(3-methylbutyl)cyclohex-2-en-1-one (CID 10242233) is 3-ethoxy-6-(3-methylbutyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-ethoxy-6-(3-methylbutyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-ethoxy-6-(3-methylbutyl)cyclohex-2-en-1-one is CCOC1=CC(=O)C(CCC(C)C)CC1.
What is the InChIKey of 3-ethoxy-6-(3-methylbutyl)cyclohex-2-en-1-one?
The InChIKey is NZYNNZZTNABFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-15-12-8-7-11(13(14)9-12)6-5-10(2)3/h9-11H,4-8H2,1-3H3.
What are the key properties of 3-ethoxy-6-(3-methylbutyl)cyclohex-2-en-1-one?
3-ethoxy-6-(3-methylbutyl)cyclohex-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-6-(3-methylbutyl)cyclohex-2-en-1-one is sourced from PubChem (CID 10242233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).