3-hydroxy-5-(propan-2-yloxymethyl)cyclohex-2-en-1-one

C10H16O3 — CID 175827811

IUPAC3-hydroxy-5-(propan-2-yloxymethyl)cyclohex-2-en-1-one
SMILESCC(C)OCC1CC(=O)C=C(O)C1
InChIInChI=1S/C10H16O3/c1-7(2)13-6-8-3-9(11)5-10(12)4-8/h5,7-8,11H,3-4,6H2,1-2H3
InChIKeyTXYFDBOMASPVIL-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.83
Rot. Bonds3

About 3-hydroxy-5-(propan-2-yloxymethyl)cyclohex-2-en-1-one

3-hydroxy-5-(propan-2-yloxymethyl)cyclohex-2-en-1-one (PubChem CID 175827811) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-hydroxy-5-(propan-2-yloxymethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-(propan-2-yloxymethyl)cyclohex-2-en-1-one
PubChem CID175827811
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Name3-hydroxy-5-(propan-2-yloxymethyl)cyclohex-2-en-1-one
SMILESCC(C)OCC1CC(=O)C=C(O)C1
InChIInChI=1S/C10H16O3/c1-7(2)13-6-8-3-9(11)5-10(12)4-8/h5,7-8,11H,3-4,6H2,1-2H3
InChIKeyTXYFDBOMASPVIL-UHFFFAOYSA-N
XLogP1.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(propan-2-yloxymethyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-(propan-2-yloxymethyl)cyclohex-2-en-1-one (CID 175827811) is 3-hydroxy-5-(propan-2-yloxymethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-(propan-2-yloxymethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-(propan-2-yloxymethyl)cyclohex-2-en-1-one is CC(C)OCC1CC(=O)C=C(O)C1.
What is the InChIKey of 3-hydroxy-5-(propan-2-yloxymethyl)cyclohex-2-en-1-one?
The InChIKey is TXYFDBOMASPVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-7(2)13-6-8-3-9(11)5-10(12)4-8/h5,7-8,11H,3-4,6H2,1-2H3.
What are the key properties of 3-hydroxy-5-(propan-2-yloxymethyl)cyclohex-2-en-1-one?
3-hydroxy-5-(propan-2-yloxymethyl)cyclohex-2-en-1-one has a molecular weight of 184.24 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(propan-2-yloxymethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 175827811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).