6-(3-hydroxy-4-methylpent-4-enyl)-3-methoxycyclohex-2-en-1-one

C13H20O3 — CID 53392288

IUPAC6-(3-hydroxy-4-methylpent-4-enyl)-3-methoxycyclohex-2-en-1-one
SMILESC=C(C)C(O)CCC1CCC(OC)=CC1=O
InChIInChI=1S/C13H20O3/c1-9(2)12(14)7-5-10-4-6-11(16-3)8-13(10)15/h8,10,12,14H,1,4-7H2,2-3H3
InChIKeyQENRDYBZFNEETO-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.21
Rot. Bonds5

About 6-(3-hydroxy-4-methylpent-4-enyl)-3-methoxycyclohex-2-en-1-one

6-(3-hydroxy-4-methylpent-4-enyl)-3-methoxycyclohex-2-en-1-one (PubChem CID 53392288) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 6-(3-hydroxy-4-methylpent-4-enyl)-3-methoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name6-(3-hydroxy-4-methylpent-4-enyl)-3-methoxycyclohex-2-en-1-one
PubChem CID53392288
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name6-(3-hydroxy-4-methylpent-4-enyl)-3-methoxycyclohex-2-en-1-one
SMILESC=C(C)C(O)CCC1CCC(OC)=CC1=O
InChIInChI=1S/C13H20O3/c1-9(2)12(14)7-5-10-4-6-11(16-3)8-13(10)15/h8,10,12,14H,1,4-7H2,2-3H3
InChIKeyQENRDYBZFNEETO-UHFFFAOYSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
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 6-(3-hydroxy-4-methylpent-4-enyl)-3-methoxycyclohex-2-en-1-one?
The IUPAC name of 6-(3-hydroxy-4-methylpent-4-enyl)-3-methoxycyclohex-2-en-1-one (CID 53392288) is 6-(3-hydroxy-4-methylpent-4-enyl)-3-methoxycyclohex-2-en-1-one.
What is the SMILES notation for 6-(3-hydroxy-4-methylpent-4-enyl)-3-methoxycyclohex-2-en-1-one?
The canonical SMILES for 6-(3-hydroxy-4-methylpent-4-enyl)-3-methoxycyclohex-2-en-1-one is C=C(C)C(O)CCC1CCC(OC)=CC1=O.
What is the InChIKey of 6-(3-hydroxy-4-methylpent-4-enyl)-3-methoxycyclohex-2-en-1-one?
The InChIKey is QENRDYBZFNEETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-9(2)12(14)7-5-10-4-6-11(16-3)8-13(10)15/h8,10,12,14H,1,4-7H2,2-3H3.
What are the key properties of 6-(3-hydroxy-4-methylpent-4-enyl)-3-methoxycyclohex-2-en-1-one?
6-(3-hydroxy-4-methylpent-4-enyl)-3-methoxycyclohex-2-en-1-one has a molecular weight of 224.30 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxy-4-methylpent-4-enyl)-3-methoxycyclohex-2-en-1-one is sourced from PubChem (CID 53392288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).