2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one

C14H22O3 — CID 118674636

IUPAC2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one
SMILESCOC1=C(OC)C(=O)C(C)C(CC=C(C)C)C1
InChIInChI=1S/C14H22O3/c1-9(2)6-7-11-8-12(16-4)14(17-5)13(15)10(11)3/h6,10-11H,7-8H2,1-5H3
InChIKeyUUAROIVWHZQHFM-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.07
Rot. Bonds4

About 2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one

2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one (PubChem CID 118674636) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one
PubChem CID118674636
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one
SMILESCOC1=C(OC)C(=O)C(C)C(CC=C(C)C)C1
InChIInChI=1S/C14H22O3/c1-9(2)6-7-11-8-12(16-4)14(17-5)13(15)10(11)3/h6,10-11H,7-8H2,1-5H3
InChIKeyUUAROIVWHZQHFM-UHFFFAOYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
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 2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The IUPAC name of 2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one (CID 118674636) is 2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The canonical SMILES for 2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one is COC1=C(OC)C(=O)C(C)C(CC=C(C)C)C1.
What is the InChIKey of 2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
The InChIKey is UUAROIVWHZQHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-9(2)6-7-11-8-12(16-4)14(17-5)13(15)10(11)3/h6,10-11H,7-8H2,1-5H3.
What are the key properties of 2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one?
2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one has a molecular weight of 238.33 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-6-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one is sourced from PubChem (CID 118674636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).