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

C11H18O2 — CID 103446502

IUPAC2-methyl-6-(oxolan-2-yl)hex-1-en-3-one
SMILESC=C(C)C(=O)CCCC1CCCO1
InChIInChI=1S/C11H18O2/c1-9(2)11(12)7-3-5-10-6-4-8-13-10/h10H,1,3-8H2,2H3
InChIKeyCMYOTEWHNJPWKW-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.48
Rot. Bonds5

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

2-methyl-6-(oxolan-2-yl)hex-1-en-3-one (PubChem CID 103446502) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-methyl-6-(oxolan-2-yl)hex-1-en-3-one.

Molecular Properties

Compound Name2-methyl-6-(oxolan-2-yl)hex-1-en-3-one
PubChem CID103446502
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-methyl-6-(oxolan-2-yl)hex-1-en-3-one
SMILESC=C(C)C(=O)CCCC1CCCO1
InChIInChI=1S/C11H18O2/c1-9(2)11(12)7-3-5-10-6-4-8-13-10/h10H,1,3-8H2,2H3
InChIKeyCMYOTEWHNJPWKW-UHFFFAOYSA-N
XLogP2.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(oxolan-2-yl)hex-1-en-3-one?
The IUPAC name of 2-methyl-6-(oxolan-2-yl)hex-1-en-3-one (CID 103446502) is 2-methyl-6-(oxolan-2-yl)hex-1-en-3-one.
What is the SMILES notation for 2-methyl-6-(oxolan-2-yl)hex-1-en-3-one?
The canonical SMILES for 2-methyl-6-(oxolan-2-yl)hex-1-en-3-one is C=C(C)C(=O)CCCC1CCCO1.
What is the InChIKey of 2-methyl-6-(oxolan-2-yl)hex-1-en-3-one?
The InChIKey is CMYOTEWHNJPWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-9(2)11(12)7-3-5-10-6-4-8-13-10/h10H,1,3-8H2,2H3.
What are the key properties of 2-methyl-6-(oxolan-2-yl)hex-1-en-3-one?
2-methyl-6-(oxolan-2-yl)hex-1-en-3-one has a molecular weight of 182.26 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(oxolan-2-yl)hex-1-en-3-one is sourced from PubChem (CID 103446502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).