1-(2-methyloxan-2-yl)but-3-en-1-one

C10H16O2 — CID 80690396

IUPAC1-(2-methyloxan-2-yl)but-3-en-1-one
SMILESC=CCC(=O)C1(C)CCCCO1
InChIInChI=1S/C10H16O2/c1-3-6-9(11)10(2)7-4-5-8-12-10/h3H,1,4-8H2,2H3
InChIKeyIUJJNDKNZGKTIJ-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.09
Rot. Bonds3

About 1-(2-methyloxan-2-yl)but-3-en-1-one

1-(2-methyloxan-2-yl)but-3-en-1-one (PubChem CID 80690396) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(2-methyloxan-2-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(2-methyloxan-2-yl)but-3-en-1-one
PubChem CID80690396
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name1-(2-methyloxan-2-yl)but-3-en-1-one
SMILESC=CCC(=O)C1(C)CCCCO1
InChIInChI=1S/C10H16O2/c1-3-6-9(11)10(2)7-4-5-8-12-10/h3H,1,4-8H2,2H3
InChIKeyIUJJNDKNZGKTIJ-UHFFFAOYSA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyloxan-2-yl)but-3-en-1-one?
The IUPAC name of 1-(2-methyloxan-2-yl)but-3-en-1-one (CID 80690396) is 1-(2-methyloxan-2-yl)but-3-en-1-one.
What is the SMILES notation for 1-(2-methyloxan-2-yl)but-3-en-1-one?
The canonical SMILES for 1-(2-methyloxan-2-yl)but-3-en-1-one is C=CCC(=O)C1(C)CCCCO1.
What is the InChIKey of 1-(2-methyloxan-2-yl)but-3-en-1-one?
The InChIKey is IUJJNDKNZGKTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-3-6-9(11)10(2)7-4-5-8-12-10/h3H,1,4-8H2,2H3.
What are the key properties of 1-(2-methyloxan-2-yl)but-3-en-1-one?
1-(2-methyloxan-2-yl)but-3-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyloxan-2-yl)but-3-en-1-one is sourced from PubChem (CID 80690396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).