2-methyl-6-(oxolan-2-ylmethoxy)hex-1-en-3-one

C12H20O3 — CID 59941222

IUPAC2-methyl-6-(oxolan-2-ylmethoxy)hex-1-en-3-one
SMILESC=C(C)C(=O)CCCOCC1CCCO1
InChIInChI=1S/C12H20O3/c1-10(2)12(13)6-4-7-14-9-11-5-3-8-15-11/h11H,1,3-9H2,2H3
InChIKeyKJQVBZQPTZTQAF-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.11
Rot. Bonds7

About 2-methyl-6-(oxolan-2-ylmethoxy)hex-1-en-3-one

2-methyl-6-(oxolan-2-ylmethoxy)hex-1-en-3-one (PubChem CID 59941222) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-methyl-6-(oxolan-2-ylmethoxy)hex-1-en-3-one.

Molecular Properties

Compound Name2-methyl-6-(oxolan-2-ylmethoxy)hex-1-en-3-one
PubChem CID59941222
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-methyl-6-(oxolan-2-ylmethoxy)hex-1-en-3-one
SMILESC=C(C)C(=O)CCCOCC1CCCO1
InChIInChI=1S/C12H20O3/c1-10(2)12(13)6-4-7-14-9-11-5-3-8-15-11/h11H,1,3-9H2,2H3
InChIKeyKJQVBZQPTZTQAF-UHFFFAOYSA-N
XLogP2.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.11
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-[(5-methyloxolan-2-yl)methoxy]hex-1-en-3-one
CID 20684927
2-Methyl-6-propan-2-yloxyhex-1-en-3-one
CID 58298905
2-Methyl-6-(5-methyl-4-oxohex-5-enoxy)hex-1-en-3-one
CID 88591198
6-(2-Ethoxyethoxy)-2-methylhex-1-en-3-one;2-methylprop-2-en-1-one;yttrium
CID 148712113
6-Ethoxy-2-methylhex-1-en-3-one
CID 105113052
6-(2-Ethoxyethoxy)-2-methylhex-1-en-3-one
CID 148712114

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(oxolan-2-ylmethoxy)hex-1-en-3-one?
The IUPAC name of 2-methyl-6-(oxolan-2-ylmethoxy)hex-1-en-3-one (CID 59941222) is 2-methyl-6-(oxolan-2-ylmethoxy)hex-1-en-3-one.
What is the SMILES notation for 2-methyl-6-(oxolan-2-ylmethoxy)hex-1-en-3-one?
The canonical SMILES for 2-methyl-6-(oxolan-2-ylmethoxy)hex-1-en-3-one is C=C(C)C(=O)CCCOCC1CCCO1.
What is the InChIKey of 2-methyl-6-(oxolan-2-ylmethoxy)hex-1-en-3-one?
The InChIKey is KJQVBZQPTZTQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-10(2)12(13)6-4-7-14-9-11-5-3-8-15-11/h11H,1,3-9H2,2H3.
What are the key properties of 2-methyl-6-(oxolan-2-ylmethoxy)hex-1-en-3-one?
2-methyl-6-(oxolan-2-ylmethoxy)hex-1-en-3-one has a molecular weight of 212.29 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(oxolan-2-ylmethoxy)hex-1-en-3-one is sourced from PubChem (CID 59941222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).