3-(3-methylbut-2-enyl)-6-methylideneoxan-2-one

C11H16O2 — CID 102483403

IUPAC3-(3-methylbut-2-enyl)-6-methylideneoxan-2-one
SMILESC=C1CCC(CC=C(C)C)C(=O)O1
InChIInChI=1S/C11H16O2/c1-8(2)4-6-10-7-5-9(3)13-11(10)12/h4,10H,3,5-7H2,1-2H3
InChIKeyOHCNSMXDJSPKSF-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.81
Rot. Bonds2

About 3-(3-methylbut-2-enyl)-6-methylideneoxan-2-one

3-(3-methylbut-2-enyl)-6-methylideneoxan-2-one (PubChem CID 102483403) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-(3-methylbut-2-enyl)-6-methylideneoxan-2-one.

Molecular Properties

Compound Name3-(3-methylbut-2-enyl)-6-methylideneoxan-2-one
PubChem CID102483403
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3-(3-methylbut-2-enyl)-6-methylideneoxan-2-one
SMILESC=C1CCC(CC=C(C)C)C(=O)O1
InChIInChI=1S/C11H16O2/c1-8(2)4-6-10-7-5-9(3)13-11(10)12/h4,10H,3,5-7H2,1-2H3
InChIKeyOHCNSMXDJSPKSF-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.81
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-(3-methylbut-2-enyl)-6-methylideneoxan-2-one?
The IUPAC name of 3-(3-methylbut-2-enyl)-6-methylideneoxan-2-one (CID 102483403) is 3-(3-methylbut-2-enyl)-6-methylideneoxan-2-one.
What is the SMILES notation for 3-(3-methylbut-2-enyl)-6-methylideneoxan-2-one?
The canonical SMILES for 3-(3-methylbut-2-enyl)-6-methylideneoxan-2-one is C=C1CCC(CC=C(C)C)C(=O)O1.
What is the InChIKey of 3-(3-methylbut-2-enyl)-6-methylideneoxan-2-one?
The InChIKey is OHCNSMXDJSPKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8(2)4-6-10-7-5-9(3)13-11(10)12/h4,10H,3,5-7H2,1-2H3.
What are the key properties of 3-(3-methylbut-2-enyl)-6-methylideneoxan-2-one?
3-(3-methylbut-2-enyl)-6-methylideneoxan-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enyl)-6-methylideneoxan-2-one is sourced from PubChem (CID 102483403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).