7a-(2-methoxyethyl)-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one

C13H20O2 — CID 14467503

IUPAC7a-(2-methoxyethyl)-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCOCCC12CCC(=O)C=C1CCC2C
InChIInChI=1S/C13H20O2/c1-10-3-4-11-9-12(14)5-6-13(10,11)7-8-15-2/h9-10H,3-8H2,1-2H3
InChIKeyDPWVKLJYTYQHEB-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.73
Rot. Bonds3

About 7a-(2-methoxyethyl)-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one

7a-(2-methoxyethyl)-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one (PubChem CID 14467503) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 7a-(2-methoxyethyl)-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name7a-(2-methoxyethyl)-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
PubChem CID14467503
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name7a-(2-methoxyethyl)-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
SMILESCOCCC12CCC(=O)C=C1CCC2C
InChIInChI=1S/C13H20O2/c1-10-3-4-11-9-12(14)5-6-13(10,11)7-8-15-2/h9-10H,3-8H2,1-2H3
InChIKeyDPWVKLJYTYQHEB-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6,10-Dimethylspiro[4.5]dec-6-ene-2,8-dione
CID 591228
3,17-Dioxo-19-(methoxymethyl)androsta-4,9(11)-diene
CID 23645029
(1S,4R,6R,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 164609000
(1S,7S,7aS)-7,7a-dimethyl-1-(2-methylprop-2-enoyl)-2,3,6,7-tetrahydro-1H-inden-5-one
CID 10513764
(1R,4S,6S,9E,12S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 21582039
(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 46888355
(1S,5R)-1-(hydroxymethyl)-4-methylspiro[4.5]deca-3,9-dien-8-one
CID 102528497
ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate
CID 127038235
(1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
CID 127041223
(1R,5S)-1,8-dimethyl-4-propan-2-ylidenespiro[4.5]dec-8-en-3-one
CID 15894374
Hzt6Z8atd2
CID 162623703
(3aS,5E,9S,12aR)-9-hydroperoxy-3a,6-dimethyl-10-methylidene-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-2-one
CID 162891035

Frequently Asked Questions

What is the IUPAC name of 7a-(2-methoxyethyl)-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The IUPAC name of 7a-(2-methoxyethyl)-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one (CID 14467503) is 7a-(2-methoxyethyl)-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one.
What is the SMILES notation for 7a-(2-methoxyethyl)-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The canonical SMILES for 7a-(2-methoxyethyl)-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one is COCCC12CCC(=O)C=C1CCC2C.
What is the InChIKey of 7a-(2-methoxyethyl)-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
The InChIKey is DPWVKLJYTYQHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10-3-4-11-9-12(14)5-6-13(10,11)7-8-15-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 7a-(2-methoxyethyl)-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one?
7a-(2-methoxyethyl)-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one has a molecular weight of 208.30 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(2-methoxyethyl)-1-methyl-2,3,6,7-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 14467503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).