3-(2-methoxyethoxymethoxy)-2-methyltricyclo[5.2.2.02,6]undec-10-en-8-one

C16H24O4 — CID 560624

IUPAC3-(2-methoxyethoxymethoxy)-2-methyltricyclo[5.2.2.02,6]undec-10-en-8-one
SMILESCOCCOCOC1CCC2C3C=CC(CC3=O)C12C
InChIInChI=1S/C16H24O4/c1-16-11-3-4-12(14(17)9-11)13(16)5-6-15(16)20-10-19-8-7-18-2/h3-4,11-13,15H,5-10H2,1-2H3
InChIKeyDQBXLYRDPVZFPW-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.18
Rot. Bonds6

About 3-(2-methoxyethoxymethoxy)-2-methyltricyclo[5.2.2.02,6]undec-10-en-8-one

3-(2-methoxyethoxymethoxy)-2-methyltricyclo[5.2.2.02,6]undec-10-en-8-one (PubChem CID 560624) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 3-(2-methoxyethoxymethoxy)-2-methyltricyclo[5.2.2.02,6]undec-10-en-8-one.

Molecular Properties

Compound Name3-(2-methoxyethoxymethoxy)-2-methyltricyclo[5.2.2.02,6]undec-10-en-8-one
PubChem CID560624
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name3-(2-methoxyethoxymethoxy)-2-methyltricyclo[5.2.2.02,6]undec-10-en-8-one
SMILESCOCCOCOC1CCC2C3C=CC(CC3=O)C12C
InChIInChI=1S/C16H24O4/c1-16-11-3-4-12(14(17)9-11)13(16)5-6-15(16)20-10-19-8-7-18-2/h3-4,11-13,15H,5-10H2,1-2H3
InChIKeyDQBXLYRDPVZFPW-UHFFFAOYSA-N
XLogP2.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Testosterone methoxymethyl ether
CID 13183934
(2S,6R)-9-(2-methoxyethoxymethoxy)-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one
CID 134839640
(8'R,9'S,10'R,13'S,14'S,16'R)-16'-fluoro-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-7'-one
CID 57384644
Cyclic 17-(1,2-Ethanediyl Acetal) Androst-5-ene-3,17-dione
CID 68087171
(3S,9R,10S,13S,14S)-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 11516313
(1R,2R,6S,7S,9R)-4,4,8,8-tetramethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one
CID 45113839
(3S,9S,10R,13R,14R)-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 134864289
(3S,9S,10R,13S,14S)-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 134864290
(3S,9R,10S,13R,14R)-3-(2-methoxyethoxymethoxy)-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 134864291
Bicyclo[4.3.0]non-2-en-4-one, 9-[(2-methoxyethoxy) methoxy]-1-methyl-
CID 547949
Tricyclo[6.3.0.0(4,7)]undec-2-en-5-one, 9-[(2-methoxyethoxy)methoxy]-8-methyl-
CID 547961
Tricyclo[6.3.0.0(1,4)]undec-5-en-3-one, 9-[(2-methoxyethoxy)methoxy]-8-methyl-
CID 560699

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxymethoxy)-2-methyltricyclo[5.2.2.02,6]undec-10-en-8-one?
The IUPAC name of 3-(2-methoxyethoxymethoxy)-2-methyltricyclo[5.2.2.02,6]undec-10-en-8-one (CID 560624) is 3-(2-methoxyethoxymethoxy)-2-methyltricyclo[5.2.2.02,6]undec-10-en-8-one.
What is the SMILES notation for 3-(2-methoxyethoxymethoxy)-2-methyltricyclo[5.2.2.02,6]undec-10-en-8-one?
The canonical SMILES for 3-(2-methoxyethoxymethoxy)-2-methyltricyclo[5.2.2.02,6]undec-10-en-8-one is COCCOCOC1CCC2C3C=CC(CC3=O)C12C.
What is the InChIKey of 3-(2-methoxyethoxymethoxy)-2-methyltricyclo[5.2.2.02,6]undec-10-en-8-one?
The InChIKey is DQBXLYRDPVZFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-16-11-3-4-12(14(17)9-11)13(16)5-6-15(16)20-10-19-8-7-18-2/h3-4,11-13,15H,5-10H2,1-2H3.
What are the key properties of 3-(2-methoxyethoxymethoxy)-2-methyltricyclo[5.2.2.02,6]undec-10-en-8-one?
3-(2-methoxyethoxymethoxy)-2-methyltricyclo[5.2.2.02,6]undec-10-en-8-one has a molecular weight of 280.36 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxymethoxy)-2-methyltricyclo[5.2.2.02,6]undec-10-en-8-one is sourced from PubChem (CID 560624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).