9-(methoxymethyl)-1,6-dimethyl-5-prop-2-enylbicyclo[3.2.2]non-6-en-2-one

C16H24O2 — CID 138966379

IUPAC9-(methoxymethyl)-1,6-dimethyl-5-prop-2-enylbicyclo[3.2.2]non-6-en-2-one
SMILESC=CCC12CCC(=O)C(C)(C=C1C)CC2COC
InChIInChI=1S/C16H24O2/c1-5-7-16-8-6-14(17)15(3,9-12(16)2)10-13(16)11-18-4/h5,9,13H,1,6-8,10-11H2,2-4H3
InChIKeyGUMHFHTWHQAYMP-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.53
Rot. Bonds4

About 9-(methoxymethyl)-1,6-dimethyl-5-prop-2-enylbicyclo[3.2.2]non-6-en-2-one

9-(methoxymethyl)-1,6-dimethyl-5-prop-2-enylbicyclo[3.2.2]non-6-en-2-one (PubChem CID 138966379) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 9-(methoxymethyl)-1,6-dimethyl-5-prop-2-enylbicyclo[3.2.2]non-6-en-2-one.

Molecular Properties

Compound Name9-(methoxymethyl)-1,6-dimethyl-5-prop-2-enylbicyclo[3.2.2]non-6-en-2-one
PubChem CID138966379
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name9-(methoxymethyl)-1,6-dimethyl-5-prop-2-enylbicyclo[3.2.2]non-6-en-2-one
SMILESC=CCC12CCC(=O)C(C)(C=C1C)CC2COC
InChIInChI=1S/C16H24O2/c1-5-7-16-8-6-14(17)15(3,9-12(16)2)10-13(16)11-18-4/h5,9,13H,1,6-8,10-11H2,2-4H3
InChIKeyGUMHFHTWHQAYMP-UHFFFAOYSA-N
XLogP3.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.53
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 9-(methoxymethyl)-1,6-dimethyl-5-prop-2-enylbicyclo[3.2.2]non-6-en-2-one?
The IUPAC name of 9-(methoxymethyl)-1,6-dimethyl-5-prop-2-enylbicyclo[3.2.2]non-6-en-2-one (CID 138966379) is 9-(methoxymethyl)-1,6-dimethyl-5-prop-2-enylbicyclo[3.2.2]non-6-en-2-one.
What is the SMILES notation for 9-(methoxymethyl)-1,6-dimethyl-5-prop-2-enylbicyclo[3.2.2]non-6-en-2-one?
The canonical SMILES for 9-(methoxymethyl)-1,6-dimethyl-5-prop-2-enylbicyclo[3.2.2]non-6-en-2-one is C=CCC12CCC(=O)C(C)(C=C1C)CC2COC.
What is the InChIKey of 9-(methoxymethyl)-1,6-dimethyl-5-prop-2-enylbicyclo[3.2.2]non-6-en-2-one?
The InChIKey is GUMHFHTWHQAYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-7-16-8-6-14(17)15(3,9-12(16)2)10-13(16)11-18-4/h5,9,13H,1,6-8,10-11H2,2-4H3.
What are the key properties of 9-(methoxymethyl)-1,6-dimethyl-5-prop-2-enylbicyclo[3.2.2]non-6-en-2-one?
9-(methoxymethyl)-1,6-dimethyl-5-prop-2-enylbicyclo[3.2.2]non-6-en-2-one has a molecular weight of 248.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(methoxymethyl)-1,6-dimethyl-5-prop-2-enylbicyclo[3.2.2]non-6-en-2-one is sourced from PubChem (CID 138966379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).