1-(2-methoxyethoxymethoxy)-7a-methyl-2,3,3a,4-tetrahydro-1H-inden-5-one

C14H22O4 — CID 547949

IUPAC1-(2-methoxyethoxymethoxy)-7a-methyl-2,3,3a,4-tetrahydro-1H-inden-5-one
SMILESCOCCOCOC1CCC2CC(=O)C=CC21C
InChIInChI=1S/C14H22O4/c1-14-6-5-12(15)9-11(14)3-4-13(14)18-10-17-8-7-16-2/h5-6,11,13H,3-4,7-10H2,1-2H3
InChIKeyZINCOUZDDGLQRY-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.94
Rot. Bonds6

About 1-(2-methoxyethoxymethoxy)-7a-methyl-2,3,3a,4-tetrahydro-1H-inden-5-one

1-(2-methoxyethoxymethoxy)-7a-methyl-2,3,3a,4-tetrahydro-1H-inden-5-one (PubChem CID 547949) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(2-methoxyethoxymethoxy)-7a-methyl-2,3,3a,4-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name1-(2-methoxyethoxymethoxy)-7a-methyl-2,3,3a,4-tetrahydro-1H-inden-5-one
PubChem CID547949
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name1-(2-methoxyethoxymethoxy)-7a-methyl-2,3,3a,4-tetrahydro-1H-inden-5-one
SMILESCOCCOCOC1CCC2CC(=O)C=CC21C
InChIInChI=1S/C14H22O4/c1-14-6-5-12(15)9-11(14)3-4-13(14)18-10-17-8-7-16-2/h5-6,11,13H,3-4,7-10H2,1-2H3
InChIKeyZINCOUZDDGLQRY-UHFFFAOYSA-N
XLogP1.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.94
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'}

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Related Compounds

(1S,7aS)-1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 42605198
(3'aR,4S,7'aR)-2,2,7'a-trimethylspiro[1,3-dioxolane-4,1'-2,3,3a,4-tetrahydroindene]-5'-one
CID 56958896
(3'aR,7'aS)-3',3',3'a,7'a-tetramethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one
CID 135020025
(3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one
CID 135020109
(3'aS,7'aR)-3',3',7'a-trimethylspiro[1,3-dioxolane-2,2'-3a,4-dihydro-1H-indene]-5'-one
CID 135040796
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[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
(3'aS,7'aS)-3'a,7'a-dimethylspiro[1,3-dioxolane-2,3'-2,4-dihydro-1H-indene]-5'-one
CID 5314069
1-(methoxymethoxy)-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 74818074
(3'aS,8'S,8'aS)-3'a,8'-dimethylspiro[1,3-dioxolane-2,3'-2,7,8,8a-tetrahydro-1H-azulene]-6'-one
CID 10933485

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethoxymethoxy)-7a-methyl-2,3,3a,4-tetrahydro-1H-inden-5-one?
The IUPAC name of 1-(2-methoxyethoxymethoxy)-7a-methyl-2,3,3a,4-tetrahydro-1H-inden-5-one (CID 547949) is 1-(2-methoxyethoxymethoxy)-7a-methyl-2,3,3a,4-tetrahydro-1H-inden-5-one.
What is the SMILES notation for 1-(2-methoxyethoxymethoxy)-7a-methyl-2,3,3a,4-tetrahydro-1H-inden-5-one?
The canonical SMILES for 1-(2-methoxyethoxymethoxy)-7a-methyl-2,3,3a,4-tetrahydro-1H-inden-5-one is COCCOCOC1CCC2CC(=O)C=CC21C.
What is the InChIKey of 1-(2-methoxyethoxymethoxy)-7a-methyl-2,3,3a,4-tetrahydro-1H-inden-5-one?
The InChIKey is ZINCOUZDDGLQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-14-6-5-12(15)9-11(14)3-4-13(14)18-10-17-8-7-16-2/h5-6,11,13H,3-4,7-10H2,1-2H3.
What are the key properties of 1-(2-methoxyethoxymethoxy)-7a-methyl-2,3,3a,4-tetrahydro-1H-inden-5-one?
1-(2-methoxyethoxymethoxy)-7a-methyl-2,3,3a,4-tetrahydro-1H-inden-5-one has a molecular weight of 254.33 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethoxymethoxy)-7a-methyl-2,3,3a,4-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 547949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).