3-propyl-1,4,5,6,7,7a-hexahydroinden-2-one

C12H18O — CID 102337325

IUPAC3-propyl-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCCCC1=C2CCCCC2CC1=O
InChIInChI=1S/C12H18O/c1-2-5-11-10-7-4-3-6-9(10)8-12(11)13/h9H,2-8H2,1H3
InChIKeyWJXQHCNYALWONT-UHFFFAOYSA-N
MW178.27 g/mol
LogP3.25
Rot. Bonds2

About 3-propyl-1,4,5,6,7,7a-hexahydroinden-2-one

3-propyl-1,4,5,6,7,7a-hexahydroinden-2-one (PubChem CID 102337325) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 3-propyl-1,4,5,6,7,7a-hexahydroinden-2-one.

Molecular Properties

Compound Name3-propyl-1,4,5,6,7,7a-hexahydroinden-2-one
PubChem CID102337325
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name3-propyl-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCCCC1=C2CCCCC2CC1=O
InChIInChI=1S/C12H18O/c1-2-5-11-10-7-4-3-6-9(10)8-12(11)13/h9H,2-8H2,1H3
InChIKeyWJXQHCNYALWONT-UHFFFAOYSA-N
XLogP3.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-propyl-1,4,5,6,7,7a-hexahydroinden-2-one with MolForge

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Related Compounds

3-butyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 15273444
1-butyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one
CID 18402405
4-(3-oxobutyl)-1,2,3,6,7,7a-hexahydroinden-5-one
CID 163741109
3-(4-propylphenyl)cyclohexan-1-one
CID 64521897
(3aR)-3,3a,4,5,6,7-hexahydro-2H-cyclohepta[c]pyrazol-8-one
CID 94065375
3-ethyl-2,3,4,5,6,7-hexahydroinden-1-one
CID 130030063
3-cyclopentyl-4-ethylfuran-2,5-dione
CID 59706494
[(3S)-7-oxo-6-propyl-1,2,3,3a,4,5,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl] propanoate
CID 67897597
1,3-diethyl-3a,4,5,6,7,8,9,10,11,12-decahydro-3H-cyclopenta[11]annulen-2-one
CID 18402294
5-methylidene-1,2,3a,4,6,6a,7,8,9,10-decahydrobenzo[e]azulen-3-one
CID 10954975
(2-oxo-4,4a,5,6,7,8-hexahydro-3H-naphthalen-1-yl) acetate
CID 102240957
3-cyclohexyl-2-methylcyclopent-2-en-1-one
CID 101018406

Frequently Asked Questions

What is the IUPAC name of 3-propyl-1,4,5,6,7,7a-hexahydroinden-2-one?
The IUPAC name of 3-propyl-1,4,5,6,7,7a-hexahydroinden-2-one (CID 102337325) is 3-propyl-1,4,5,6,7,7a-hexahydroinden-2-one.
What is the SMILES notation for 3-propyl-1,4,5,6,7,7a-hexahydroinden-2-one?
The canonical SMILES for 3-propyl-1,4,5,6,7,7a-hexahydroinden-2-one is CCCC1=C2CCCCC2CC1=O.
What is the InChIKey of 3-propyl-1,4,5,6,7,7a-hexahydroinden-2-one?
The InChIKey is WJXQHCNYALWONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-2-5-11-10-7-4-3-6-9(10)8-12(11)13/h9H,2-8H2,1H3.
What are the key properties of 3-propyl-1,4,5,6,7,7a-hexahydroinden-2-one?
3-propyl-1,4,5,6,7,7a-hexahydroinden-2-one has a molecular weight of 178.27 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1,4,5,6,7,7a-hexahydroinden-2-one is sourced from PubChem (CID 102337325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).