9-ethenyl-2,3-dimethoxyspiro[4.4]non-2-en-4-one

C13H18O3 — CID 102464428

IUPAC9-ethenyl-2,3-dimethoxyspiro[4.4]non-2-en-4-one
SMILESC=CC1CCCC12CC(OC)=C(OC)C2=O
InChIInChI=1S/C13H18O3/c1-4-9-6-5-7-13(9)8-10(15-2)11(16-3)12(13)14/h4,9H,1,5-8H2,2-3H3
InChIKeyMJFNSFMPRRKHSK-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.44
Rot. Bonds3

About 9-ethenyl-2,3-dimethoxyspiro[4.4]non-2-en-4-one

9-ethenyl-2,3-dimethoxyspiro[4.4]non-2-en-4-one (PubChem CID 102464428) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 9-ethenyl-2,3-dimethoxyspiro[4.4]non-2-en-4-one.

Molecular Properties

Compound Name9-ethenyl-2,3-dimethoxyspiro[4.4]non-2-en-4-one
PubChem CID102464428
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name9-ethenyl-2,3-dimethoxyspiro[4.4]non-2-en-4-one
SMILESC=CC1CCCC12CC(OC)=C(OC)C2=O
InChIInChI=1S/C13H18O3/c1-4-9-6-5-7-13(9)8-10(15-2)11(16-3)12(13)14/h4,9H,1,5-8H2,2-3H3
InChIKeyMJFNSFMPRRKHSK-UHFFFAOYSA-N
XLogP2.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.44
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

(3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one
CID 51003021
(3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 101274662
2,3-Dimethoxy-9-methylidenespiro[4.4]non-2-en-4-one
CID 121014676
4,5-Dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 14607457
(1R,8S)-4,5-di((113C)methoxy)-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 10243820
(1R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 10264061
(3aS,6aR)-6a-methyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydro-3aH-pentalen-1-one
CID 10515764
(3aS,6aR)-3a,6a-dimethyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydropentalen-1-one
CID 10540581
(3aS,6aS)-3a-methyl-6-methylidene-2-propan-2-yloxy-5,6a-dihydro-4H-pentalen-1-one
CID 10560211
(1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 10562617
(3aS,6aR)-4,6a-dimethyl-2,3-di(propan-2-yloxy)-3a,4,5,6-tetrahydropentalen-1-one
CID 10611821
(3aS,6aS)-3a,6a-dimethyl-6-methylidene-2-propan-2-yloxy-4,5-dihydropentalen-1-one
CID 10822815

Frequently Asked Questions

What is the IUPAC name of 9-ethenyl-2,3-dimethoxyspiro[4.4]non-2-en-4-one?
The IUPAC name of 9-ethenyl-2,3-dimethoxyspiro[4.4]non-2-en-4-one (CID 102464428) is 9-ethenyl-2,3-dimethoxyspiro[4.4]non-2-en-4-one.
What is the SMILES notation for 9-ethenyl-2,3-dimethoxyspiro[4.4]non-2-en-4-one?
The canonical SMILES for 9-ethenyl-2,3-dimethoxyspiro[4.4]non-2-en-4-one is C=CC1CCCC12CC(OC)=C(OC)C2=O.
What is the InChIKey of 9-ethenyl-2,3-dimethoxyspiro[4.4]non-2-en-4-one?
The InChIKey is MJFNSFMPRRKHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-9-6-5-7-13(9)8-10(15-2)11(16-3)12(13)14/h4,9H,1,5-8H2,2-3H3.
What are the key properties of 9-ethenyl-2,3-dimethoxyspiro[4.4]non-2-en-4-one?
9-ethenyl-2,3-dimethoxyspiro[4.4]non-2-en-4-one has a molecular weight of 222.28 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethenyl-2,3-dimethoxyspiro[4.4]non-2-en-4-one is sourced from PubChem (CID 102464428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).