3,7-dimethyl-3,3a,7,7a-tetrahydro-1H-indene-2,4-dione

C11H14O2 — CID 85125810

IUPAC3,7-dimethyl-3,3a,7,7a-tetrahydro-1H-indene-2,4-dione
SMILESCC1C=CC(=O)C2C(C)C(=O)CC12
InChIInChI=1S/C11H14O2/c1-6-3-4-9(12)11-7(2)10(13)5-8(6)11/h3-4,6-8,11H,5H2,1-2H3
InChIKeyAENWPIVERQRQAU-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.60
Rot. Bonds

About 3,7-dimethyl-3,3a,7,7a-tetrahydro-1H-indene-2,4-dione

3,7-dimethyl-3,3a,7,7a-tetrahydro-1H-indene-2,4-dione (PubChem CID 85125810) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3,7-dimethyl-3,3a,7,7a-tetrahydro-1H-indene-2,4-dione.

Molecular Properties

Compound Name3,7-dimethyl-3,3a,7,7a-tetrahydro-1H-indene-2,4-dione
PubChem CID85125810
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3,7-dimethyl-3,3a,7,7a-tetrahydro-1H-indene-2,4-dione
SMILESCC1C=CC(=O)C2C(C)C(=O)CC12
InChIInChI=1S/C11H14O2/c1-6-3-4-9(12)11-7(2)10(13)5-8(6)11/h3-4,6-8,11H,5H2,1-2H3
InChIKeyAENWPIVERQRQAU-UHFFFAOYSA-N
XLogP1.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4S,5R)-4,5-dimethylcyclopent-2-en-1-one
CID 12892584
(4S)-4,5-dimethylcyclopent-2-en-1-one
CID 59939751
6-methyl-6,6a-dihydro-3aH-pentalen-1-one
CID 72755552
1,2-dimethylcyclopentane;4,5-dimethylcyclopentane-1,3-diol;4,5-dimethylcyclopent-2-en-1-one;bis(4-hydroxy-2,3-dimethylcyclopentan-1-one)
CID 162014527
2,3-dimethylcyclobutan-1-one
CID 544588
cis-(2R,3S)-2,3-dimethylcyclobutan-1-one
CID 22213570
(1R,4R,5S,8S,9S,12R)-tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-2,7-dione
CID 98557587
(3aR,3bS,6aR,7aS)-3b,6a,7,7a-tetrahydro-3aH-cyclopenta[a]pentalene-3,4-dione
CID 11480744
(4S,5S)-4-hydroxy-5-methylcyclopent-2-en-1-one
CID 13037815
(1R,2S,5R,7S)-tricyclo[5.3.0.02,5]dec-8-ene-3,10-dione
CID 130863271
5,6-dimethylcyclohex-2-ene-1,4-dione
CID 130037029
tricyclo[5.2.1.02,6]dec-4-ene-3,9-dione
CID 85263674

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-3,3a,7,7a-tetrahydro-1H-indene-2,4-dione?
The IUPAC name of 3,7-dimethyl-3,3a,7,7a-tetrahydro-1H-indene-2,4-dione (CID 85125810) is 3,7-dimethyl-3,3a,7,7a-tetrahydro-1H-indene-2,4-dione.
What is the SMILES notation for 3,7-dimethyl-3,3a,7,7a-tetrahydro-1H-indene-2,4-dione?
The canonical SMILES for 3,7-dimethyl-3,3a,7,7a-tetrahydro-1H-indene-2,4-dione is CC1C=CC(=O)C2C(C)C(=O)CC12.
What is the InChIKey of 3,7-dimethyl-3,3a,7,7a-tetrahydro-1H-indene-2,4-dione?
The InChIKey is AENWPIVERQRQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-6-3-4-9(12)11-7(2)10(13)5-8(6)11/h3-4,6-8,11H,5H2,1-2H3.
What are the key properties of 3,7-dimethyl-3,3a,7,7a-tetrahydro-1H-indene-2,4-dione?
3,7-dimethyl-3,3a,7,7a-tetrahydro-1H-indene-2,4-dione has a molecular weight of 178.23 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-3,3a,7,7a-tetrahydro-1H-indene-2,4-dione is sourced from PubChem (CID 85125810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).