3-methyl-3,3a,5,6,7,7a-hexahydroinden-4-one

C10H14O — CID 12723384

IUPAC3-methyl-3,3a,5,6,7,7a-hexahydroinden-4-one
SMILESCC1C=CC2CCCC(=O)C12
InChIInChI=1S/C10H14O/c1-7-5-6-8-3-2-4-9(11)10(7)8/h5-8,10H,2-4H2,1H3
InChIKeyZTHJRRKSDFPHBS-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.18
Rot. Bonds

About 3-methyl-3,3a,5,6,7,7a-hexahydroinden-4-one

3-methyl-3,3a,5,6,7,7a-hexahydroinden-4-one (PubChem CID 12723384) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 3-methyl-3,3a,5,6,7,7a-hexahydroinden-4-one.

Molecular Properties

Compound Name3-methyl-3,3a,5,6,7,7a-hexahydroinden-4-one
PubChem CID12723384
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name3-methyl-3,3a,5,6,7,7a-hexahydroinden-4-one
SMILESCC1C=CC2CCCC(=O)C12
InChIInChI=1S/C10H14O/c1-7-5-6-8-3-2-4-9(11)10(7)8/h5-8,10H,2-4H2,1H3
InChIKeyZTHJRRKSDFPHBS-UHFFFAOYSA-N
XLogP2.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,7R,8S)-tricyclo[6.2.2.02,7]dodec-9-en-3-one
CID 11217553
(1S,2S,7R,8R)-tricyclo[6.2.1.02,7]undec-9-en-3-one
CID 122234156
(4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 100937087
(4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 98159453
(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 14970656
(1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
CID 98554356
(2S)-2-(2-chloro-6-methylcyclohexa-2,4-dien-1-yl)cyclohexan-1-one
CID 158458221
3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one
CID 130029702
2,4-dimethylbicyclo[3.2.2]non-6-en-3-one
CID 15922304
(1S,2S,8S,9S)-tricyclo[7.2.1.02,8]dodec-10-ene-3,12-dione
CID 98514939
(6aS,12aS)-3,4,6a,7,8,9,10,11,12,12a-decahydro-2H-octalen-1-one
CID 92524029
4,7-dimethyl-2,3,3a,4-tetrahydro-1H-indene
CID 87376967

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,3a,5,6,7,7a-hexahydroinden-4-one?
The IUPAC name of 3-methyl-3,3a,5,6,7,7a-hexahydroinden-4-one (CID 12723384) is 3-methyl-3,3a,5,6,7,7a-hexahydroinden-4-one.
What is the SMILES notation for 3-methyl-3,3a,5,6,7,7a-hexahydroinden-4-one?
The canonical SMILES for 3-methyl-3,3a,5,6,7,7a-hexahydroinden-4-one is CC1C=CC2CCCC(=O)C12.
What is the InChIKey of 3-methyl-3,3a,5,6,7,7a-hexahydroinden-4-one?
The InChIKey is ZTHJRRKSDFPHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c1-7-5-6-8-3-2-4-9(11)10(7)8/h5-8,10H,2-4H2,1H3.
What are the key properties of 3-methyl-3,3a,5,6,7,7a-hexahydroinden-4-one?
3-methyl-3,3a,5,6,7,7a-hexahydroinden-4-one has a molecular weight of 150.22 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,3a,5,6,7,7a-hexahydroinden-4-one is sourced from PubChem (CID 12723384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).