3-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)cyclohex-3-en-1-one

C12H18O3 — CID 139584966

IUPAC3-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)cyclohex-3-en-1-one
SMILESCC(C)=CCC1CC(CO)=C(O)CC1=O
InChIInChI=1S/C12H18O3/c1-8(2)3-4-9-5-10(7-13)12(15)6-11(9)14/h3,9,13,15H,4-7H2,1-2H3
InChIKeyAOCYGIDOALPLJA-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.13
Rot. Bonds3

About 3-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)cyclohex-3-en-1-one

3-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)cyclohex-3-en-1-one (PubChem CID 139584966) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)cyclohex-3-en-1-one.

Molecular Properties

Compound Name3-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)cyclohex-3-en-1-one
PubChem CID139584966
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)cyclohex-3-en-1-one
SMILESCC(C)=CCC1CC(CO)=C(O)CC1=O
InChIInChI=1S/C12H18O3/c1-8(2)3-4-9-5-10(7-13)12(15)6-11(9)14/h3,9,13,15H,4-7H2,1-2H3
InChIKeyAOCYGIDOALPLJA-UHFFFAOYSA-N
XLogP2.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)cyclohex-3-en-1-one?
The IUPAC name of 3-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)cyclohex-3-en-1-one (CID 139584966) is 3-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)cyclohex-3-en-1-one.
What is the SMILES notation for 3-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)cyclohex-3-en-1-one?
The canonical SMILES for 3-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)cyclohex-3-en-1-one is CC(C)=CCC1CC(CO)=C(O)CC1=O.
What is the InChIKey of 3-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)cyclohex-3-en-1-one?
The InChIKey is AOCYGIDOALPLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(2)3-4-9-5-10(7-13)12(15)6-11(9)14/h3,9,13,15H,4-7H2,1-2H3.
What are the key properties of 3-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)cyclohex-3-en-1-one?
3-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)cyclohex-3-en-1-one has a molecular weight of 210.27 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(hydroxymethyl)-6-(3-methylbut-2-enyl)cyclohex-3-en-1-one is sourced from PubChem (CID 139584966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).