5-(3-methoxy-3-methylbutyl)-3-methylcyclohex-2-en-1-one

C13H22O2 — CID 10899886

IUPAC5-(3-methoxy-3-methylbutyl)-3-methylcyclohex-2-en-1-one
SMILESCOC(C)(C)CCC1CC(=O)C=C(C)C1
InChIInChI=1S/C13H22O2/c1-10-7-11(9-12(14)8-10)5-6-13(2,3)15-4/h8,11H,5-7,9H2,1-4H3
InChIKeyOFWNPMBCBKRQSE-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.12
Rot. Bonds4

About 5-(3-methoxy-3-methylbutyl)-3-methylcyclohex-2-en-1-one

5-(3-methoxy-3-methylbutyl)-3-methylcyclohex-2-en-1-one (PubChem CID 10899886) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 5-(3-methoxy-3-methylbutyl)-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(3-methoxy-3-methylbutyl)-3-methylcyclohex-2-en-1-one
PubChem CID10899886
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name5-(3-methoxy-3-methylbutyl)-3-methylcyclohex-2-en-1-one
SMILESCOC(C)(C)CCC1CC(=O)C=C(C)C1
InChIInChI=1S/C13H22O2/c1-10-7-11(9-12(14)8-10)5-6-13(2,3)15-4/h8,11H,5-7,9H2,1-4H3
InChIKeyOFWNPMBCBKRQSE-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-3-methylbutyl)-3-methylcyclohex-2-en-1-one?
The IUPAC name of 5-(3-methoxy-3-methylbutyl)-3-methylcyclohex-2-en-1-one (CID 10899886) is 5-(3-methoxy-3-methylbutyl)-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for 5-(3-methoxy-3-methylbutyl)-3-methylcyclohex-2-en-1-one?
The canonical SMILES for 5-(3-methoxy-3-methylbutyl)-3-methylcyclohex-2-en-1-one is COC(C)(C)CCC1CC(=O)C=C(C)C1.
What is the InChIKey of 5-(3-methoxy-3-methylbutyl)-3-methylcyclohex-2-en-1-one?
The InChIKey is OFWNPMBCBKRQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-10-7-11(9-12(14)8-10)5-6-13(2,3)15-4/h8,11H,5-7,9H2,1-4H3.
What are the key properties of 5-(3-methoxy-3-methylbutyl)-3-methylcyclohex-2-en-1-one?
5-(3-methoxy-3-methylbutyl)-3-methylcyclohex-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-3-methylbutyl)-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 10899886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).