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

C11H18O3 — CID 25241751

IUPAC3-ethoxy-6-(3-hydroxypropyl)cyclohex-2-en-1-one
SMILESCCOC1=CC(=O)C(CCCO)CC1
InChIInChI=1S/C11H18O3/c1-2-14-10-6-5-9(4-3-7-12)11(13)8-10/h8-9,12H,2-7H2,1H3
InChIKeyANMZPHJWJAMSJZ-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.66
Rot. Bonds5

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

3-ethoxy-6-(3-hydroxypropyl)cyclohex-2-en-1-one (PubChem CID 25241751) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-ethoxy-6-(3-hydroxypropyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-ethoxy-6-(3-hydroxypropyl)cyclohex-2-en-1-one
PubChem CID25241751
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name3-ethoxy-6-(3-hydroxypropyl)cyclohex-2-en-1-one
SMILESCCOC1=CC(=O)C(CCCO)CC1
InChIInChI=1S/C11H18O3/c1-2-14-10-6-5-9(4-3-7-12)11(13)8-10/h8-9,12H,2-7H2,1H3
InChIKeyANMZPHJWJAMSJZ-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-6-(3-hydroxypropyl)cyclohex-2-en-1-one?
The IUPAC name of 3-ethoxy-6-(3-hydroxypropyl)cyclohex-2-en-1-one (CID 25241751) is 3-ethoxy-6-(3-hydroxypropyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-ethoxy-6-(3-hydroxypropyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-ethoxy-6-(3-hydroxypropyl)cyclohex-2-en-1-one is CCOC1=CC(=O)C(CCCO)CC1.
What is the InChIKey of 3-ethoxy-6-(3-hydroxypropyl)cyclohex-2-en-1-one?
The InChIKey is ANMZPHJWJAMSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-14-10-6-5-9(4-3-7-12)11(13)8-10/h8-9,12H,2-7H2,1H3.
What are the key properties of 3-ethoxy-6-(3-hydroxypropyl)cyclohex-2-en-1-one?
3-ethoxy-6-(3-hydroxypropyl)cyclohex-2-en-1-one has a molecular weight of 198.26 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-6-(3-hydroxypropyl)cyclohex-2-en-1-one is sourced from PubChem (CID 25241751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).