9-(hydroxymethyl)-3-methoxyspiro[4.4]nona-2,8-dien-4-one

C11H14O3 — CID 130152455

IUPAC9-(hydroxymethyl)-3-methoxyspiro[4.4]nona-2,8-dien-4-one
SMILESCOC1=CCC2(CCC=C2CO)C1=O
InChIInChI=1S/C11H14O3/c1-14-9-4-6-11(10(9)13)5-2-3-8(11)7-12/h3-4,12H,2,5-7H2,1H3
InChIKeyITQLKOZAGZHBQB-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.19
Rot. Bonds2

About 9-(hydroxymethyl)-3-methoxyspiro[4.4]nona-2,8-dien-4-one

9-(hydroxymethyl)-3-methoxyspiro[4.4]nona-2,8-dien-4-one (PubChem CID 130152455) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 9-(hydroxymethyl)-3-methoxyspiro[4.4]nona-2,8-dien-4-one.

Molecular Properties

Compound Name9-(hydroxymethyl)-3-methoxyspiro[4.4]nona-2,8-dien-4-one
PubChem CID130152455
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name9-(hydroxymethyl)-3-methoxyspiro[4.4]nona-2,8-dien-4-one
SMILESCOC1=CCC2(CCC=C2CO)C1=O
InChIInChI=1S/C11H14O3/c1-14-9-4-6-11(10(9)13)5-2-3-8(11)7-12/h3-4,12H,2,5-7H2,1H3
InChIKeyITQLKOZAGZHBQB-UHFFFAOYSA-N
XLogP1.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 145001954
ethane;(5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 145030195
3-Methoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one
CID 10889115
2,3-Dimethoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one
CID 11053698
(5R)-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 145030196

Frequently Asked Questions

What is the IUPAC name of 9-(hydroxymethyl)-3-methoxyspiro[4.4]nona-2,8-dien-4-one?
The IUPAC name of 9-(hydroxymethyl)-3-methoxyspiro[4.4]nona-2,8-dien-4-one (CID 130152455) is 9-(hydroxymethyl)-3-methoxyspiro[4.4]nona-2,8-dien-4-one.
What is the SMILES notation for 9-(hydroxymethyl)-3-methoxyspiro[4.4]nona-2,8-dien-4-one?
The canonical SMILES for 9-(hydroxymethyl)-3-methoxyspiro[4.4]nona-2,8-dien-4-one is COC1=CCC2(CCC=C2CO)C1=O.
What is the InChIKey of 9-(hydroxymethyl)-3-methoxyspiro[4.4]nona-2,8-dien-4-one?
The InChIKey is ITQLKOZAGZHBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-14-9-4-6-11(10(9)13)5-2-3-8(11)7-12/h3-4,12H,2,5-7H2,1H3.
What are the key properties of 9-(hydroxymethyl)-3-methoxyspiro[4.4]nona-2,8-dien-4-one?
9-(hydroxymethyl)-3-methoxyspiro[4.4]nona-2,8-dien-4-one has a molecular weight of 194.23 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(hydroxymethyl)-3-methoxyspiro[4.4]nona-2,8-dien-4-one is sourced from PubChem (CID 130152455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).