1-[4-[ethoxy(hydroxy)methyl]cyclohexyl]propan-2-one

C12H22O3 — CID 163849050

IUPAC1-[4-[ethoxy(hydroxy)methyl]cyclohexyl]propan-2-one
SMILESCCOC(O)C1CCC(CC(C)=O)CC1
InChIInChI=1S/C12H22O3/c1-3-15-12(14)11-6-4-10(5-7-11)8-9(2)13/h10-12,14H,3-8H2,1-2H3
InChIKeyOSSXGJMUBTUEDJ-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.13
Rot. Bonds5

About 1-[4-[ethoxy(hydroxy)methyl]cyclohexyl]propan-2-one

1-[4-[ethoxy(hydroxy)methyl]cyclohexyl]propan-2-one (PubChem CID 163849050) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 1-[4-[ethoxy(hydroxy)methyl]cyclohexyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[ethoxy(hydroxy)methyl]cyclohexyl]propan-2-one
PubChem CID163849050
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name1-[4-[ethoxy(hydroxy)methyl]cyclohexyl]propan-2-one
SMILESCCOC(O)C1CCC(CC(C)=O)CC1
InChIInChI=1S/C12H22O3/c1-3-15-12(14)11-6-4-10(5-7-11)8-9(2)13/h10-12,14H,3-8H2,1-2H3
InChIKeyOSSXGJMUBTUEDJ-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[ethoxy(hydroxy)methyl]cyclohexyl]propan-2-one?
The IUPAC name of 1-[4-[ethoxy(hydroxy)methyl]cyclohexyl]propan-2-one (CID 163849050) is 1-[4-[ethoxy(hydroxy)methyl]cyclohexyl]propan-2-one.
What is the SMILES notation for 1-[4-[ethoxy(hydroxy)methyl]cyclohexyl]propan-2-one?
The canonical SMILES for 1-[4-[ethoxy(hydroxy)methyl]cyclohexyl]propan-2-one is CCOC(O)C1CCC(CC(C)=O)CC1.
What is the InChIKey of 1-[4-[ethoxy(hydroxy)methyl]cyclohexyl]propan-2-one?
The InChIKey is OSSXGJMUBTUEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-15-12(14)11-6-4-10(5-7-11)8-9(2)13/h10-12,14H,3-8H2,1-2H3.
What are the key properties of 1-[4-[ethoxy(hydroxy)methyl]cyclohexyl]propan-2-one?
1-[4-[ethoxy(hydroxy)methyl]cyclohexyl]propan-2-one has a molecular weight of 214.30 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[ethoxy(hydroxy)methyl]cyclohexyl]propan-2-one is sourced from PubChem (CID 163849050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).