4-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-10-one

C11H14O2 — CID 14315363

IUPAC4-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-10-one
SMILESC=C1CCC23OC(CCC2=O)CC13
InChIInChI=1S/C11H14O2/c1-7-4-5-11-9(7)6-8(13-11)2-3-10(11)12/h8-9H,1-6H2
InChIKeySRAHYCNTDFKJLA-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.84
Rot. Bonds

About 4-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-10-one

4-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-10-one (PubChem CID 14315363) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 4-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-10-one.

Molecular Properties

Compound Name4-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-10-one
PubChem CID14315363
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name4-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-10-one
SMILESC=C1CCC23OC(CCC2=O)CC13
InChIInChI=1S/C11H14O2/c1-7-4-5-11-9(7)6-8(13-11)2-3-10(11)12/h8-9H,1-6H2
InChIKeySRAHYCNTDFKJLA-UHFFFAOYSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.84
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 4-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-10-one?
The IUPAC name of 4-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-10-one (CID 14315363) is 4-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-10-one.
What is the SMILES notation for 4-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-10-one?
The canonical SMILES for 4-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-10-one is C=C1CCC23OC(CCC2=O)CC13.
What is the InChIKey of 4-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-10-one?
The InChIKey is SRAHYCNTDFKJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-7-4-5-11-9(7)6-8(13-11)2-3-10(11)12/h8-9H,1-6H2.
What are the key properties of 4-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-10-one?
4-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-10-one has a molecular weight of 178.23 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-11-oxatricyclo[5.3.1.01,5]undecan-10-one is sourced from PubChem (CID 14315363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).