4-[(2R,4S)-2-methyl-4-propylcyclohexyl]cyclohexane-1-carbonitrile

C17H29N — CID 70402594

IUPAC4-[(2R,4S)-2-methyl-4-propylcyclohexyl]cyclohexane-1-carbonitrile
SMILESCCC[C@H]1CCC(C2CCC(C#N)CC2)[C@H](C)C1
InChIInChI=1S/C17H29N/c1-3-4-14-7-10-17(13(2)11-14)16-8-5-15(12-18)6-9-16/h13-17H,3-11H2,1-2H3/t13-,14+,15?,16?,17?/m1/s1
InChIKeyRKTMJKSCHRUIOW-PYIVJVRMSA-N
MW247.43 g/mol
LogP5.17
Rot. Bonds3

About 4-[(2R,4S)-2-methyl-4-propylcyclohexyl]cyclohexane-1-carbonitrile

4-[(2R,4S)-2-methyl-4-propylcyclohexyl]cyclohexane-1-carbonitrile (PubChem CID 70402594) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 4-[(2R,4S)-2-methyl-4-propylcyclohexyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[(2R,4S)-2-methyl-4-propylcyclohexyl]cyclohexane-1-carbonitrile
PubChem CID70402594
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name4-[(2R,4S)-2-methyl-4-propylcyclohexyl]cyclohexane-1-carbonitrile
SMILESCCC[C@H]1CCC(C2CCC(C#N)CC2)[C@H](C)C1
InChIInChI=1S/C17H29N/c1-3-4-14-7-10-17(13(2)11-14)16-8-5-15(12-18)6-9-16/h13-17H,3-11H2,1-2H3/t13-,14+,15?,16?,17?/m1/s1
InChIKeyRKTMJKSCHRUIOW-PYIVJVRMSA-N
XLogP5.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.43
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2R,4aR,6S)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile
CID 18603491
1,3-dimethyl-5-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 59893526
(4-cyanocyclohexyl) 6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate
CID 57157973
(2R,7R)-7-nonyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carbonitrile
CID 57268895
4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexane-1-carbonitrile;trihydrate
CID 157133705
3-propylbicyclo[4.2.0]octane
CID 145186098
2-methyl-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22886811
(1R,2S,6S)-6-butyl-1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile
CID 70454015
1-ethyl-5-propyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 143342565
(2R,4aR)-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonitrile
CID 54020010
1-[4-(2-methyl-4-propylcyclohexyl)cyclohexyl]butan-1-one;1-[4-(2-methyl-4-propylcyclohexyl)cyclohexyl]ethanone;1-[4-(2-methyl-4-propylcyclohexyl)cyclohexyl]pentan-1-one;1-[4-(2-methyl-4-propylcyclohexyl)cyclohexyl]propan-1-one
CID 173409257
2-propyl-6-[4-(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139866438

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S)-2-methyl-4-propylcyclohexyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[(2R,4S)-2-methyl-4-propylcyclohexyl]cyclohexane-1-carbonitrile (CID 70402594) is 4-[(2R,4S)-2-methyl-4-propylcyclohexyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[(2R,4S)-2-methyl-4-propylcyclohexyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[(2R,4S)-2-methyl-4-propylcyclohexyl]cyclohexane-1-carbonitrile is CCC[C@H]1CCC(C2CCC(C#N)CC2)[C@H](C)C1.
What is the InChIKey of 4-[(2R,4S)-2-methyl-4-propylcyclohexyl]cyclohexane-1-carbonitrile?
The InChIKey is RKTMJKSCHRUIOW-PYIVJVRMSA-N. The full InChI is InChI=1S/C17H29N/c1-3-4-14-7-10-17(13(2)11-14)16-8-5-15(12-18)6-9-16/h13-17H,3-11H2,1-2H3/t13-,14+,15?,16?,17?/m1/s1.
What are the key properties of 4-[(2R,4S)-2-methyl-4-propylcyclohexyl]cyclohexane-1-carbonitrile?
4-[(2R,4S)-2-methyl-4-propylcyclohexyl]cyclohexane-1-carbonitrile has a molecular weight of 247.43 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4S)-2-methyl-4-propylcyclohexyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 70402594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).