(4R,6R)-4,6-dihydroxy-5,5-dimethyl-8-phenyloctanenitrile

C16H23NO2 — CID 15786597

IUPAC(4R,6R)-4,6-dihydroxy-5,5-dimethyl-8-phenyloctanenitrile
SMILESCC(C)([C@H](O)CCC#N)[C@H](O)CCc1ccccc1
InChIInChI=1S/C16H23NO2/c1-16(2,14(18)9-6-12-17)15(19)11-10-13-7-4-3-5-8-13/h3-5,7-8,14-15,18-19H,6,9-11H2,1-2H3/t14-,15-/m1/s1
InChIKeyJDPXNXZYLVNYEW-HUUCEWRRSA-N
MW261.36 g/mol
LogP2.67
Rot. Bonds7

About (4R,6R)-4,6-dihydroxy-5,5-dimethyl-8-phenyloctanenitrile

(4R,6R)-4,6-dihydroxy-5,5-dimethyl-8-phenyloctanenitrile (PubChem CID 15786597) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (4R,6R)-4,6-dihydroxy-5,5-dimethyl-8-phenyloctanenitrile.

Molecular Properties

Compound Name(4R,6R)-4,6-dihydroxy-5,5-dimethyl-8-phenyloctanenitrile
PubChem CID15786597
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(4R,6R)-4,6-dihydroxy-5,5-dimethyl-8-phenyloctanenitrile
SMILESCC(C)([C@H](O)CCC#N)[C@H](O)CCc1ccccc1
InChIInChI=1S/C16H23NO2/c1-16(2,14(18)9-6-12-17)15(19)11-10-13-7-4-3-5-8-13/h3-5,7-8,14-15,18-19H,6,9-11H2,1-2H3/t14-,15-/m1/s1
InChIKeyJDPXNXZYLVNYEW-HUUCEWRRSA-N
XLogP2.67
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Dimethyl phenylbutanol
CID 99870
2-Benzyl-2-methyl-1,3-propanediol
CID 299476
2,2-Dimethyl-3-phenylpropanol
CID 83367
Benzenepropanol, alpha,beta,beta-trimethyl-
CID 106769
3-Phenyllactonitrile
CID 291037
2,2-Dimethyl-1-phenylpentan-3-ol
CID 3023089
7-Phenylheptan-3-ol
CID 10943339
3,3-Dimethyl-1-phenylbutan-2-ol
CID 5051506
3-Hydroxy-2-phenylpropionitrile
CID 11008065
2-Benzyl-3-hydroxypropanenitrile
CID 56828905
(2S)-2-hydroxy-4-phenylbutanenitrile
CID 10313250
(S)-alpha-Hydroxybenzenepropanenitrile
CID 12521933

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-4,6-dihydroxy-5,5-dimethyl-8-phenyloctanenitrile?
The IUPAC name of (4R,6R)-4,6-dihydroxy-5,5-dimethyl-8-phenyloctanenitrile (CID 15786597) is (4R,6R)-4,6-dihydroxy-5,5-dimethyl-8-phenyloctanenitrile.
What is the SMILES notation for (4R,6R)-4,6-dihydroxy-5,5-dimethyl-8-phenyloctanenitrile?
The canonical SMILES for (4R,6R)-4,6-dihydroxy-5,5-dimethyl-8-phenyloctanenitrile is CC(C)([C@H](O)CCC#N)[C@H](O)CCc1ccccc1.
What is the InChIKey of (4R,6R)-4,6-dihydroxy-5,5-dimethyl-8-phenyloctanenitrile?
The InChIKey is JDPXNXZYLVNYEW-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2,14(18)9-6-12-17)15(19)11-10-13-7-4-3-5-8-13/h3-5,7-8,14-15,18-19H,6,9-11H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of (4R,6R)-4,6-dihydroxy-5,5-dimethyl-8-phenyloctanenitrile?
(4R,6R)-4,6-dihydroxy-5,5-dimethyl-8-phenyloctanenitrile has a molecular weight of 261.36 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-4,6-dihydroxy-5,5-dimethyl-8-phenyloctanenitrile is sourced from PubChem (CID 15786597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).