2-methyl-6-[(5-methyloxolan-2-yl)methoxy]hex-1-en-3-one

C13H22O3 — CID 20684927

IUPAC2-methyl-6-[(5-methyloxolan-2-yl)methoxy]hex-1-en-3-one
SMILESC=C(C)C(=O)CCCOCC1CCC(C)O1
InChIInChI=1S/C13H22O3/c1-10(2)13(14)5-4-8-15-9-12-7-6-11(3)16-12/h11-12H,1,4-9H2,2-3H3
InChIKeyWKNGHAUQRXAZKZ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.50
Rot. Bonds7

About 2-methyl-6-[(5-methyloxolan-2-yl)methoxy]hex-1-en-3-one

2-methyl-6-[(5-methyloxolan-2-yl)methoxy]hex-1-en-3-one (PubChem CID 20684927) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-methyl-6-[(5-methyloxolan-2-yl)methoxy]hex-1-en-3-one.

Molecular Properties

Compound Name2-methyl-6-[(5-methyloxolan-2-yl)methoxy]hex-1-en-3-one
PubChem CID20684927
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-methyl-6-[(5-methyloxolan-2-yl)methoxy]hex-1-en-3-one
SMILESC=C(C)C(=O)CCCOCC1CCC(C)O1
InChIInChI=1S/C13H22O3/c1-10(2)13(14)5-4-8-15-9-12-7-6-11(3)16-12/h11-12H,1,4-9H2,2-3H3
InChIKeyWKNGHAUQRXAZKZ-UHFFFAOYSA-N
XLogP2.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-6-propan-2-yloxyhex-1-en-3-one
CID 58298905
2-Methyl-6-(oxolan-2-ylmethoxy)hex-1-en-3-one
CID 59941222
6-(2-Ethoxyethoxy)-2-methylhex-1-en-3-one
CID 148712114

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(5-methyloxolan-2-yl)methoxy]hex-1-en-3-one?
The IUPAC name of 2-methyl-6-[(5-methyloxolan-2-yl)methoxy]hex-1-en-3-one (CID 20684927) is 2-methyl-6-[(5-methyloxolan-2-yl)methoxy]hex-1-en-3-one.
What is the SMILES notation for 2-methyl-6-[(5-methyloxolan-2-yl)methoxy]hex-1-en-3-one?
The canonical SMILES for 2-methyl-6-[(5-methyloxolan-2-yl)methoxy]hex-1-en-3-one is C=C(C)C(=O)CCCOCC1CCC(C)O1.
What is the InChIKey of 2-methyl-6-[(5-methyloxolan-2-yl)methoxy]hex-1-en-3-one?
The InChIKey is WKNGHAUQRXAZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-10(2)13(14)5-4-8-15-9-12-7-6-11(3)16-12/h11-12H,1,4-9H2,2-3H3.
What are the key properties of 2-methyl-6-[(5-methyloxolan-2-yl)methoxy]hex-1-en-3-one?
2-methyl-6-[(5-methyloxolan-2-yl)methoxy]hex-1-en-3-one has a molecular weight of 226.32 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(5-methyloxolan-2-yl)methoxy]hex-1-en-3-one is sourced from PubChem (CID 20684927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).