5-hydroxy-7a-methyl-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

C13H22O2 — CID 138564515

IUPAC5-hydroxy-7a-methyl-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESCCCC1C(O)CCC2(C)C(=O)CCC12
InChIInChI=1S/C13H22O2/c1-3-4-9-10-5-6-12(15)13(10,2)8-7-11(9)14/h9-11,14H,3-8H2,1-2H3
InChIKeyJIQFHYNJVXFOHK-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.54
Rot. Bonds2

About 5-hydroxy-7a-methyl-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

5-hydroxy-7a-methyl-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (PubChem CID 138564515) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 5-hydroxy-7a-methyl-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.

Molecular Properties

Compound Name5-hydroxy-7a-methyl-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
PubChem CID138564515
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name5-hydroxy-7a-methyl-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESCCCC1C(O)CCC2(C)C(=O)CCC12
InChIInChI=1S/C13H22O2/c1-3-4-9-10-5-6-12(15)13(10,2)8-7-11(9)14/h9-11,14H,3-8H2,1-2H3
InChIKeyJIQFHYNJVXFOHK-UHFFFAOYSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

5-hydroxy-4-(2-hydroxyethyl)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 145417396
(3R,4R,5S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4-propyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 135279676
(4aR,5R,6R,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 135131709
(4aR,5R,6S,8aR)-6-hydroxy-8a-methyl-5-prop-2-enyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 135131708
(4S,8R,9S,10R,13S,14S)-10,13-dimethyl-4-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11141567
(3R,4R,5S,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 102402829
(3R,4R,5R,8R,9S,10R,13S,14S)-3,4-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11109560
3,4-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 18978539
(7aS)-4,7a-dimethyl-5-(2-methylbutan-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 155461129
(10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-propyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91362881
[(3S,7S,10R,13S)-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] butanoate
CID 10270782
(1R,2R,3R,6S)-2-[(3R)-4-cyclohexyl-3-hydroxybutyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one
CID 18642719

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7a-methyl-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The IUPAC name of 5-hydroxy-7a-methyl-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (CID 138564515) is 5-hydroxy-7a-methyl-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.
What is the SMILES notation for 5-hydroxy-7a-methyl-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The canonical SMILES for 5-hydroxy-7a-methyl-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is CCCC1C(O)CCC2(C)C(=O)CCC12.
What is the InChIKey of 5-hydroxy-7a-methyl-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The InChIKey is JIQFHYNJVXFOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-9-10-5-6-12(15)13(10,2)8-7-11(9)14/h9-11,14H,3-8H2,1-2H3.
What are the key properties of 5-hydroxy-7a-methyl-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
5-hydroxy-7a-methyl-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one has a molecular weight of 210.32 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7a-methyl-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is sourced from PubChem (CID 138564515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).