6,6-dimethoxy-2,3,7,7a-tetrahydro-1H-inden-5-one

C11H16O3 — CID 14386767

IUPAC6,6-dimethoxy-2,3,7,7a-tetrahydro-1H-inden-5-one
SMILESCOC1(OC)CC2CCCC2=CC1=O
InChIInChI=1S/C11H16O3/c1-13-11(14-2)7-9-5-3-4-8(9)6-10(11)12/h6,9H,3-5,7H2,1-2H3
InChIKeyCHQZWILGKDHFPI-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.67
Rot. Bonds2

About 6,6-dimethoxy-2,3,7,7a-tetrahydro-1H-inden-5-one

6,6-dimethoxy-2,3,7,7a-tetrahydro-1H-inden-5-one (PubChem CID 14386767) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 6,6-dimethoxy-2,3,7,7a-tetrahydro-1H-inden-5-one.

Molecular Properties

Compound Name6,6-dimethoxy-2,3,7,7a-tetrahydro-1H-inden-5-one
PubChem CID14386767
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name6,6-dimethoxy-2,3,7,7a-tetrahydro-1H-inden-5-one
SMILESCOC1(OC)CC2CCCC2=CC1=O
InChIInChI=1S/C11H16O3/c1-13-11(14-2)7-9-5-3-4-8(9)6-10(11)12/h6,9H,3-5,7H2,1-2H3
InChIKeyCHQZWILGKDHFPI-UHFFFAOYSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methoxytetrahydroindanone
CID 129813799
(1R,4R)-6-butyl-3,3-dimethoxybicyclo[2.2.2]octa-5,7-dien-2-one
CID 101401925
2,2-dimethoxy-4,5-dihydro-3H-inden-1-one
CID 142725914
(Z)-1-(cyclohexen-1-yl)-2-methoxy-3,5-dimethylhex-2-en-1-one
CID 11195722
(1S,4R)-6-butyl-3,3-dimethoxybicyclo[2.2.2]octa-5,7-dien-2-one
CID 11536006
3,3-Dimethoxy-4,4a,5,6,7,8-hexahydronaphthalen-2-one
CID 14386769
2-Ethoxy-3a,4,5,6-tetrahydro-1H-inden-1-one
CID 71379044
1-(Cyclohexen-1-yl)-2-methoxy-3,5-dimethylhex-2-en-1-one
CID 71379050
(E)-1-(cyclohexen-1-yl)-2-methoxy-3,5-dimethylhex-2-en-1-one
CID 92015980
(1S,2R,7S,8R)-3,3-dimethoxytricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
CID 100915078
(1S,2R,7S,8R)-3,3-dimethoxy-6-methyltricyclo[6.2.1.02,7]undeca-5,9-dien-4-one
CID 100915080
(1S,4S)-6-butyl-3,3-dimethoxybicyclo[2.2.2]octa-5,7-dien-2-one
CID 101401926

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethoxy-2,3,7,7a-tetrahydro-1H-inden-5-one?
The IUPAC name of 6,6-dimethoxy-2,3,7,7a-tetrahydro-1H-inden-5-one (CID 14386767) is 6,6-dimethoxy-2,3,7,7a-tetrahydro-1H-inden-5-one.
What is the SMILES notation for 6,6-dimethoxy-2,3,7,7a-tetrahydro-1H-inden-5-one?
The canonical SMILES for 6,6-dimethoxy-2,3,7,7a-tetrahydro-1H-inden-5-one is COC1(OC)CC2CCCC2=CC1=O.
What is the InChIKey of 6,6-dimethoxy-2,3,7,7a-tetrahydro-1H-inden-5-one?
The InChIKey is CHQZWILGKDHFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-13-11(14-2)7-9-5-3-4-8(9)6-10(11)12/h6,9H,3-5,7H2,1-2H3.
What are the key properties of 6,6-dimethoxy-2,3,7,7a-tetrahydro-1H-inden-5-one?
6,6-dimethoxy-2,3,7,7a-tetrahydro-1H-inden-5-one has a molecular weight of 196.25 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethoxy-2,3,7,7a-tetrahydro-1H-inden-5-one is sourced from PubChem (CID 14386767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).