3-ethoxy-6-(1-hydroxypropan-2-yl)cyclohex-2-en-1-one

C11H18O3 — CID 68614084

IUPAC3-ethoxy-6-(1-hydroxypropan-2-yl)cyclohex-2-en-1-one
SMILESCCOC1=CC(=O)C(C(C)CO)CC1
InChIInChI=1S/C11H18O3/c1-3-14-9-4-5-10(8(2)7-12)11(13)6-9/h6,8,10,12H,3-5,7H2,1-2H3
InChIKeyNCDPRGDEOLMJKP-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.51
Rot. Bonds4

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

3-ethoxy-6-(1-hydroxypropan-2-yl)cyclohex-2-en-1-one (PubChem CID 68614084) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-ethoxy-6-(1-hydroxypropan-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-ethoxy-6-(1-hydroxypropan-2-yl)cyclohex-2-en-1-one
PubChem CID68614084
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name3-ethoxy-6-(1-hydroxypropan-2-yl)cyclohex-2-en-1-one
SMILESCCOC1=CC(=O)C(C(C)CO)CC1
InChIInChI=1S/C11H18O3/c1-3-14-9-4-5-10(8(2)7-12)11(13)6-9/h6,8,10,12H,3-5,7H2,1-2H3
InChIKeyNCDPRGDEOLMJKP-UHFFFAOYSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-6-(1-hydroxypropan-2-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-ethoxy-6-(1-hydroxypropan-2-yl)cyclohex-2-en-1-one (CID 68614084) is 3-ethoxy-6-(1-hydroxypropan-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-ethoxy-6-(1-hydroxypropan-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-ethoxy-6-(1-hydroxypropan-2-yl)cyclohex-2-en-1-one is CCOC1=CC(=O)C(C(C)CO)CC1.
What is the InChIKey of 3-ethoxy-6-(1-hydroxypropan-2-yl)cyclohex-2-en-1-one?
The InChIKey is NCDPRGDEOLMJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-14-9-4-5-10(8(2)7-12)11(13)6-9/h6,8,10,12H,3-5,7H2,1-2H3.
What are the key properties of 3-ethoxy-6-(1-hydroxypropan-2-yl)cyclohex-2-en-1-one?
3-ethoxy-6-(1-hydroxypropan-2-yl)cyclohex-2-en-1-one has a molecular weight of 198.26 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-6-(1-hydroxypropan-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 68614084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).