2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-methylpentanenitrile

C16H27NO — CID 144544087

IUPAC2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-methylpentanenitrile
SMILESCC(C)CC(C#N)C1CCC2C(O)CCCC21C
InChIInChI=1S/C16H27NO/c1-11(2)9-12(10-17)13-6-7-14-15(18)5-4-8-16(13,14)3/h11-15,18H,4-9H2,1-3H3
InChIKeyWMDMMRRCNOHGSF-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.75
Rot. Bonds3

About 2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-methylpentanenitrile

2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-methylpentanenitrile (PubChem CID 144544087) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-methylpentanenitrile.

Molecular Properties

Compound Name2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-methylpentanenitrile
PubChem CID144544087
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-methylpentanenitrile
SMILESCC(C)CC(C#N)C1CCC2C(O)CCCC21C
InChIInChI=1S/C16H27NO/c1-11(2)9-12(10-17)13-6-7-14-15(18)5-4-8-16(13,14)3/h11-15,18H,4-9H2,1-3H3
InChIKeyWMDMMRRCNOHGSF-UHFFFAOYSA-N
XLogP3.75
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-methylpentanenitrile with MolForge

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Related Compounds

(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 10656193
1-but-3-yn-2-yl-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 22121818
(1S,4S,7aS)-1-[(1S)-1-(hydroxymethoxy)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 69497747
(2S)-2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)propanal
CID 89262814
(1R,3aR,4S,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 54555390
(1R,7aR)-1-[(2R)-1-[(1S,4R)-4-hydroxy-4-methylcyclopent-2-en-1-yl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 139666042
(1R,3aR,4S,7aR)-1-[(3R)-hexan-3-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 59761037
(1R,7aR)-1-[(2R)-1-[(1S,4R)-4-hydroxy-4-methylcyclopent-2-en-1-yl]propan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 57082668
(3aR,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 59084022
(1R,3aR,4S,7aR)-1-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 139917251
(1R,7aR)-7a-methyl-1-[(2R)-6-methyl-6-phosphanyloxyhept-4-yn-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 59880304
(4R,5S,10R,13R,17R)-17-[(2R,5S,6S)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-ol
CID 162700802

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-methylpentanenitrile?
The IUPAC name of 2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-methylpentanenitrile (CID 144544087) is 2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-methylpentanenitrile.
What is the SMILES notation for 2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-methylpentanenitrile?
The canonical SMILES for 2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-methylpentanenitrile is CC(C)CC(C#N)C1CCC2C(O)CCCC21C.
What is the InChIKey of 2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-methylpentanenitrile?
The InChIKey is WMDMMRRCNOHGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-11(2)9-12(10-17)13-6-7-14-15(18)5-4-8-16(13,14)3/h11-15,18H,4-9H2,1-3H3.
What are the key properties of 2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-methylpentanenitrile?
2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-methylpentanenitrile has a molecular weight of 249.40 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-methylpentanenitrile is sourced from PubChem (CID 144544087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).