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

C13H18O4 — CID 11053698

IUPAC2,3-dimethoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one
SMILESCOCC1=CCCC12CC(OC)=C(OC)C2=O
InChIInChI=1S/C13H18O4/c1-15-8-9-5-4-6-13(9)7-10(16-2)11(17-3)12(13)14/h5H,4,6-8H2,1-3H3
InChIKeyUKHOTYUEQGMCOE-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.82
Rot. Bonds4

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

2,3-dimethoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one (PubChem CID 11053698) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2,3-dimethoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one.

Molecular Properties

Compound Name2,3-dimethoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one
PubChem CID11053698
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2,3-dimethoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one
SMILESCOCC1=CCCC12CC(OC)=C(OC)C2=O
InChIInChI=1S/C13H18O4/c1-15-8-9-5-4-6-13(9)7-10(16-2)11(17-3)12(13)14/h5H,4,6-8H2,1-3H3
InChIKeyUKHOTYUEQGMCOE-UHFFFAOYSA-N
XLogP1.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Methoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one
CID 10889115
(9E)-2,3-dimethoxy-9-(methoxymethylidene)spiro[4.4]non-2-ene-1,4-dione
CID 10956030
(9E)-2,3-dimethoxy-9-(methoxymethylidene)spiro[4.4]non-2-en-4-one
CID 11746678
9-(Hydroxymethyl)-3-methoxyspiro[4.4]nona-2,8-dien-4-one
CID 130152455

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one?
The IUPAC name of 2,3-dimethoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one (CID 11053698) is 2,3-dimethoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one.
What is the SMILES notation for 2,3-dimethoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one?
The canonical SMILES for 2,3-dimethoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one is COCC1=CCCC12CC(OC)=C(OC)C2=O.
What is the InChIKey of 2,3-dimethoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one?
The InChIKey is UKHOTYUEQGMCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-15-8-9-5-4-6-13(9)7-10(16-2)11(17-3)12(13)14/h5H,4,6-8H2,1-3H3.
What are the key properties of 2,3-dimethoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one?
2,3-dimethoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one has a molecular weight of 238.28 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one is sourced from PubChem (CID 11053698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).