2-methoxypentan-3-one;3,5,5-trimethylcyclohex-2-en-1-one

C15H26O3 — CID 66912547

IUPAC2-methoxypentan-3-one;3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1.CCC(=O)C(C)OC
InChIInChI=1S/C9H14O.C6H12O2/c1-7-4-8(10)6-9(2,3)5-7;1-4-6(7)5(2)8-3/h4H,5-6H2,1-3H3;5H,4H2,1-3H3
InChIKeyAWBWONWVVVBXQB-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.32
Rot. Bonds3

About 2-methoxypentan-3-one;3,5,5-trimethylcyclohex-2-en-1-one

2-methoxypentan-3-one;3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 66912547) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-methoxypentan-3-one;3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-methoxypentan-3-one;3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID66912547
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name2-methoxypentan-3-one;3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1.CCC(=O)C(C)OC
InChIInChI=1S/C9H14O.C6H12O2/c1-7-4-8(10)6-9(2,3)5-7;1-4-6(7)5(2)8-3/h4H,5-6H2,1-3H3;5H,4H2,1-3H3
InChIKeyAWBWONWVVVBXQB-UHFFFAOYSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methoxypentan-3-one;3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of 2-methoxypentan-3-one;3,5,5-trimethylcyclohex-2-en-1-one (CID 66912547) is 2-methoxypentan-3-one;3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-methoxypentan-3-one;3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-methoxypentan-3-one;3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)C1.CCC(=O)C(C)OC.
What is the InChIKey of 2-methoxypentan-3-one;3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is AWBWONWVVVBXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.C6H12O2/c1-7-4-8(10)6-9(2,3)5-7;1-4-6(7)5(2)8-3/h4H,5-6H2,1-3H3;5H,4H2,1-3H3.
What are the key properties of 2-methoxypentan-3-one;3,5,5-trimethylcyclohex-2-en-1-one?
2-methoxypentan-3-one;3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 254.37 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxypentan-3-one;3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 66912547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).