9-(2-methoxyethoxymethoxy)-8-methyltricyclo[6.3.0.01,4]undec-5-en-3-one

C16H24O4 — CID 560699

IUPAC9-(2-methoxyethoxymethoxy)-8-methyltricyclo[6.3.0.01,4]undec-5-en-3-one
SMILESCOCCOCOC1CCC23CC(=O)C2C=CCC13C
InChIInChI=1S/C16H24O4/c1-15-6-3-4-12-13(17)10-16(12,15)7-5-14(15)20-11-19-9-8-18-2/h3-4,12,14H,5-11H2,1-2H3
InChIKeyYTPZHLLOWNTPHE-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.33
Rot. Bonds6

About 9-(2-methoxyethoxymethoxy)-8-methyltricyclo[6.3.0.01,4]undec-5-en-3-one

9-(2-methoxyethoxymethoxy)-8-methyltricyclo[6.3.0.01,4]undec-5-en-3-one (PubChem CID 560699) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 9-(2-methoxyethoxymethoxy)-8-methyltricyclo[6.3.0.01,4]undec-5-en-3-one.

Molecular Properties

Compound Name9-(2-methoxyethoxymethoxy)-8-methyltricyclo[6.3.0.01,4]undec-5-en-3-one
PubChem CID560699
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name9-(2-methoxyethoxymethoxy)-8-methyltricyclo[6.3.0.01,4]undec-5-en-3-one
SMILESCOCCOCOC1CCC23CC(=O)C2C=CCC13C
InChIInChI=1S/C16H24O4/c1-15-6-3-4-12-13(17)10-16(12,15)7-5-14(15)20-11-19-9-8-18-2/h3-4,12,14H,5-11H2,1-2H3
InChIKeyYTPZHLLOWNTPHE-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
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

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[5.2.2.0(2,6)]undec-8-en-11-one, 3-[(2-methoxyethoxy)methoxy]-2-methyl-
CID 560624
Tricyclo[5.2.2.0(1,5)]undec-8-en-11-one, 4-[(2-methoxyethoxy)methoxy]-5-methyl-
CID 560700
(3aS,5Z,9aR)-3a-methylspiro[1,2,4,7,8,9a-hexahydrocyclopenta[8]annulene-3,2'-1,3-dioxolane]-9-one
CID 11806631
(1R,2aS,4aS,7aS,7bR)-1-(2-methoxyethoxymethoxy)-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one
CID 12990866

Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxyethoxymethoxy)-8-methyltricyclo[6.3.0.01,4]undec-5-en-3-one?
The IUPAC name of 9-(2-methoxyethoxymethoxy)-8-methyltricyclo[6.3.0.01,4]undec-5-en-3-one (CID 560699) is 9-(2-methoxyethoxymethoxy)-8-methyltricyclo[6.3.0.01,4]undec-5-en-3-one.
What is the SMILES notation for 9-(2-methoxyethoxymethoxy)-8-methyltricyclo[6.3.0.01,4]undec-5-en-3-one?
The canonical SMILES for 9-(2-methoxyethoxymethoxy)-8-methyltricyclo[6.3.0.01,4]undec-5-en-3-one is COCCOCOC1CCC23CC(=O)C2C=CCC13C.
What is the InChIKey of 9-(2-methoxyethoxymethoxy)-8-methyltricyclo[6.3.0.01,4]undec-5-en-3-one?
The InChIKey is YTPZHLLOWNTPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-15-6-3-4-12-13(17)10-16(12,15)7-5-14(15)20-11-19-9-8-18-2/h3-4,12,14H,5-11H2,1-2H3.
What are the key properties of 9-(2-methoxyethoxymethoxy)-8-methyltricyclo[6.3.0.01,4]undec-5-en-3-one?
9-(2-methoxyethoxymethoxy)-8-methyltricyclo[6.3.0.01,4]undec-5-en-3-one has a molecular weight of 280.36 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methoxyethoxymethoxy)-8-methyltricyclo[6.3.0.01,4]undec-5-en-3-one is sourced from PubChem (CID 560699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).