7-(2-methoxyethoxymethoxy)-7a-methyl-2a,4a,5,6,7,7b-hexahydro-1H-cyclobuta[e]inden-2-one

C16H24O4 — CID 547961

IUPAC7-(2-methoxyethoxymethoxy)-7a-methyl-2a,4a,5,6,7,7b-hexahydro-1H-cyclobuta[e]inden-2-one
SMILESCOCCOCOC1CCC2C=CC3C(=O)CC3C21C
InChIInChI=1S/C16H24O4/c1-16-11(3-5-12-13(16)9-14(12)17)4-6-15(16)20-10-19-8-7-18-2/h3,5,11-13,15H,4,6-10H2,1-2H3
InChIKeyLSHDLGPFEIZGSG-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.18
Rot. Bonds6

About 7-(2-methoxyethoxymethoxy)-7a-methyl-2a,4a,5,6,7,7b-hexahydro-1H-cyclobuta[e]inden-2-one

7-(2-methoxyethoxymethoxy)-7a-methyl-2a,4a,5,6,7,7b-hexahydro-1H-cyclobuta[e]inden-2-one (PubChem CID 547961) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 7-(2-methoxyethoxymethoxy)-7a-methyl-2a,4a,5,6,7,7b-hexahydro-1H-cyclobuta[e]inden-2-one.

Molecular Properties

Compound Name7-(2-methoxyethoxymethoxy)-7a-methyl-2a,4a,5,6,7,7b-hexahydro-1H-cyclobuta[e]inden-2-one
PubChem CID547961
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name7-(2-methoxyethoxymethoxy)-7a-methyl-2a,4a,5,6,7,7b-hexahydro-1H-cyclobuta[e]inden-2-one
SMILESCOCCOCOC1CCC2C=CC3C(=O)CC3C21C
InChIInChI=1S/C16H24O4/c1-16-11(3-5-12-13(16)9-14(12)17)4-6-15(16)20-10-19-8-7-18-2/h3,5,11-13,15H,4,6-10H2,1-2H3
InChIKeyLSHDLGPFEIZGSG-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

Bicyclo[4.3.0]non-2-en-4-one, 9-[(2-methoxyethoxy) methoxy]-1-methyl-
CID 547949
Tricyclo[5.2.2.0(2,6)]undec-8-en-11-one, 3-[(2-methoxyethoxy)methoxy]-2-methyl-
CID 560624
Tricyclo[6.3.0.0(1,4)]undec-5-en-3-one, 9-[(2-methoxyethoxy)methoxy]-8-methyl-
CID 560699
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 7-(2-methoxyethoxymethoxy)-7a-methyl-2a,4a,5,6,7,7b-hexahydro-1H-cyclobuta[e]inden-2-one?
The IUPAC name of 7-(2-methoxyethoxymethoxy)-7a-methyl-2a,4a,5,6,7,7b-hexahydro-1H-cyclobuta[e]inden-2-one (CID 547961) is 7-(2-methoxyethoxymethoxy)-7a-methyl-2a,4a,5,6,7,7b-hexahydro-1H-cyclobuta[e]inden-2-one.
What is the SMILES notation for 7-(2-methoxyethoxymethoxy)-7a-methyl-2a,4a,5,6,7,7b-hexahydro-1H-cyclobuta[e]inden-2-one?
The canonical SMILES for 7-(2-methoxyethoxymethoxy)-7a-methyl-2a,4a,5,6,7,7b-hexahydro-1H-cyclobuta[e]inden-2-one is COCCOCOC1CCC2C=CC3C(=O)CC3C21C.
What is the InChIKey of 7-(2-methoxyethoxymethoxy)-7a-methyl-2a,4a,5,6,7,7b-hexahydro-1H-cyclobuta[e]inden-2-one?
The InChIKey is LSHDLGPFEIZGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-16-11(3-5-12-13(16)9-14(12)17)4-6-15(16)20-10-19-8-7-18-2/h3,5,11-13,15H,4,6-10H2,1-2H3.
What are the key properties of 7-(2-methoxyethoxymethoxy)-7a-methyl-2a,4a,5,6,7,7b-hexahydro-1H-cyclobuta[e]inden-2-one?
7-(2-methoxyethoxymethoxy)-7a-methyl-2a,4a,5,6,7,7b-hexahydro-1H-cyclobuta[e]inden-2-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 7-(2-methoxyethoxymethoxy)-7a-methyl-2a,4a,5,6,7,7b-hexahydro-1H-cyclobuta[e]inden-2-one is sourced from PubChem (CID 547961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).