3-methoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one

C12H16O3 — CID 10889115

IUPAC3-methoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one
SMILESCOCC1=CCCC12CC=C(OC)C2=O
InChIInChI=1S/C12H16O3/c1-14-8-9-4-3-6-12(9)7-5-10(15-2)11(12)13/h4-5H,3,6-8H2,1-2H3
InChIKeyJVBRAECSGDBXMY-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.84
Rot. Bonds3

About 3-methoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one

3-methoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one (PubChem CID 10889115) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-methoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one.

Molecular Properties

Compound Name3-methoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one
PubChem CID10889115
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-methoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one
SMILESCOCC1=CCCC12CC=C(OC)C2=O
InChIInChI=1S/C12H16O3/c1-14-8-9-4-3-6-12(9)7-5-10(15-2)11(12)13/h4-5H,3,6-8H2,1-2H3
InChIKeyJVBRAECSGDBXMY-UHFFFAOYSA-N
XLogP1.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-Dimethoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one
CID 11053698
9-(Hydroxymethyl)-3-methoxyspiro[4.4]nona-2,8-dien-4-one
CID 130152455

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one?
The IUPAC name of 3-methoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one (CID 10889115) is 3-methoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one.
What is the SMILES notation for 3-methoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one?
The canonical SMILES for 3-methoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one is COCC1=CCCC12CC=C(OC)C2=O.
What is the InChIKey of 3-methoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one?
The InChIKey is JVBRAECSGDBXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-14-8-9-4-3-6-12(9)7-5-10(15-2)11(12)13/h4-5H,3,6-8H2,1-2H3.
What are the key properties of 3-methoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one?
3-methoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one has a molecular weight of 208.26 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one is sourced from PubChem (CID 10889115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).