4-methoxy-9,10-dimethylspiro[5.5]undeca-1,4,9-trien-3-one

C14H18O2 — CID 102438550

IUPAC4-methoxy-9,10-dimethylspiro[5.5]undeca-1,4,9-trien-3-one
SMILESCOC1=CC2(C=CC1=O)CCC(C)=C(C)C2
InChIInChI=1S/C14H18O2/c1-10-4-6-14(8-11(10)2)7-5-12(15)13(9-14)16-3/h5,7,9H,4,6,8H2,1-3H3
InChIKeyBZDVXQMFVFBYBC-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.16
Rot. Bonds1

About 4-methoxy-9,10-dimethylspiro[5.5]undeca-1,4,9-trien-3-one

4-methoxy-9,10-dimethylspiro[5.5]undeca-1,4,9-trien-3-one (PubChem CID 102438550) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-methoxy-9,10-dimethylspiro[5.5]undeca-1,4,9-trien-3-one.

Molecular Properties

Compound Name4-methoxy-9,10-dimethylspiro[5.5]undeca-1,4,9-trien-3-one
PubChem CID102438550
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name4-methoxy-9,10-dimethylspiro[5.5]undeca-1,4,9-trien-3-one
SMILESCOC1=CC2(C=CC1=O)CCC(C)=C(C)C2
InChIInChI=1S/C14H18O2/c1-10-4-6-14(8-11(10)2)7-5-12(15)13(9-14)16-3/h5,7,9H,4,6,8H2,1-3H3
InChIKeyBZDVXQMFVFBYBC-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.16
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-methoxy-9,10-dimethylspiro[5.5]undeca-1,4,9-trien-3-one?
The IUPAC name of 4-methoxy-9,10-dimethylspiro[5.5]undeca-1,4,9-trien-3-one (CID 102438550) is 4-methoxy-9,10-dimethylspiro[5.5]undeca-1,4,9-trien-3-one.
What is the SMILES notation for 4-methoxy-9,10-dimethylspiro[5.5]undeca-1,4,9-trien-3-one?
The canonical SMILES for 4-methoxy-9,10-dimethylspiro[5.5]undeca-1,4,9-trien-3-one is COC1=CC2(C=CC1=O)CCC(C)=C(C)C2.
What is the InChIKey of 4-methoxy-9,10-dimethylspiro[5.5]undeca-1,4,9-trien-3-one?
The InChIKey is BZDVXQMFVFBYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-10-4-6-14(8-11(10)2)7-5-12(15)13(9-14)16-3/h5,7,9H,4,6,8H2,1-3H3.
What are the key properties of 4-methoxy-9,10-dimethylspiro[5.5]undeca-1,4,9-trien-3-one?
4-methoxy-9,10-dimethylspiro[5.5]undeca-1,4,9-trien-3-one has a molecular weight of 218.30 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-9,10-dimethylspiro[5.5]undeca-1,4,9-trien-3-one is sourced from PubChem (CID 102438550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).