3-methylidene-1-(oxan-4-yl)pentan-1-one

C11H18O2 — CID 66043838

IUPAC3-methylidene-1-(oxan-4-yl)pentan-1-one
SMILESC=C(CC)CC(=O)C1CCOCC1
InChIInChI=1S/C11H18O2/c1-3-9(2)8-11(12)10-4-6-13-7-5-10/h10H,2-8H2,1H3
InChIKeyIWDGVDRSPGUUGB-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.34
Rot. Bonds4

About 3-methylidene-1-(oxan-4-yl)pentan-1-one

3-methylidene-1-(oxan-4-yl)pentan-1-one (PubChem CID 66043838) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-methylidene-1-(oxan-4-yl)pentan-1-one.

Molecular Properties

Compound Name3-methylidene-1-(oxan-4-yl)pentan-1-one
PubChem CID66043838
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-methylidene-1-(oxan-4-yl)pentan-1-one
SMILESC=C(CC)CC(=O)C1CCOCC1
InChIInChI=1S/C11H18O2/c1-3-9(2)8-11(12)10-4-6-13-7-5-10/h10H,2-8H2,1H3
InChIKeyIWDGVDRSPGUUGB-UHFFFAOYSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.34
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 3-methylidene-1-(oxan-4-yl)pentan-1-one?
The IUPAC name of 3-methylidene-1-(oxan-4-yl)pentan-1-one (CID 66043838) is 3-methylidene-1-(oxan-4-yl)pentan-1-one.
What is the SMILES notation for 3-methylidene-1-(oxan-4-yl)pentan-1-one?
The canonical SMILES for 3-methylidene-1-(oxan-4-yl)pentan-1-one is C=C(CC)CC(=O)C1CCOCC1.
What is the InChIKey of 3-methylidene-1-(oxan-4-yl)pentan-1-one?
The InChIKey is IWDGVDRSPGUUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-9(2)8-11(12)10-4-6-13-7-5-10/h10H,2-8H2,1H3.
What are the key properties of 3-methylidene-1-(oxan-4-yl)pentan-1-one?
3-methylidene-1-(oxan-4-yl)pentan-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-(oxan-4-yl)pentan-1-one is sourced from PubChem (CID 66043838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).