(5S)-5,6,6-trimethyl-3-oxoheptanenitrile

C10H17NO — CID 95757202

IUPAC(5S)-5,6,6-trimethyl-3-oxoheptanenitrile
SMILESC[C@@H](CC(=O)CC#N)C(C)(C)C
InChIInChI=1S/C10H17NO/c1-8(10(2,3)4)7-9(12)5-6-11/h8H,5,7H2,1-4H3/t8-/m0/s1
InChIKeyOKOQZWYYNUEFST-QMMMGPOBSA-N
MW167.25 g/mol
LogP2.54
Rot. Bonds3

About (5S)-5,6,6-trimethyl-3-oxoheptanenitrile

(5S)-5,6,6-trimethyl-3-oxoheptanenitrile (PubChem CID 95757202) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (5S)-5,6,6-trimethyl-3-oxoheptanenitrile.

Molecular Properties

Compound Name(5S)-5,6,6-trimethyl-3-oxoheptanenitrile
PubChem CID95757202
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(5S)-5,6,6-trimethyl-3-oxoheptanenitrile
SMILESC[C@@H](CC(=O)CC#N)C(C)(C)C
InChIInChI=1S/C10H17NO/c1-8(10(2,3)4)7-9(12)5-6-11/h8H,5,7H2,1-4H3/t8-/m0/s1
InChIKeyOKOQZWYYNUEFST-QMMMGPOBSA-N
XLogP2.54
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-chloro-3-oxohexanenitrile
CID 167993448
N-(cyanomethyl)-3,4,4-trimethylpentanamide
CID 63820858
1-methoxy-4,5,5-trimethylhexan-2-one
CID 115783352
N-(3-cyanopropyl)-3,4,4-trimethylpentanamide
CID 63832913
4,5,5-trimethyl-1-propoxyhexan-2-one
CID 115783179
4-[methyl(propan-2-yl)amino]-3-oxobutanenitrile
CID 117038283
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
4,5,5-trimethyl-1-phenylhexan-2-one
CID 63832749
N-[cyano(cyclopropyl)methyl]-3,4,4-trimethylpentanamide
CID 63822324
(3S)-3,4,4-trimethylpentan-1-ol
CID 124507131
5,6,6-trimethylhept-1-en-3-one
CID 114982432
3,5-dioxohexanenitrile
CID 14165401

Frequently Asked Questions

What is the IUPAC name of (5S)-5,6,6-trimethyl-3-oxoheptanenitrile?
The IUPAC name of (5S)-5,6,6-trimethyl-3-oxoheptanenitrile (CID 95757202) is (5S)-5,6,6-trimethyl-3-oxoheptanenitrile.
What is the SMILES notation for (5S)-5,6,6-trimethyl-3-oxoheptanenitrile?
The canonical SMILES for (5S)-5,6,6-trimethyl-3-oxoheptanenitrile is C[C@@H](CC(=O)CC#N)C(C)(C)C.
What is the InChIKey of (5S)-5,6,6-trimethyl-3-oxoheptanenitrile?
The InChIKey is OKOQZWYYNUEFST-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO/c1-8(10(2,3)4)7-9(12)5-6-11/h8H,5,7H2,1-4H3/t8-/m0/s1.
What are the key properties of (5S)-5,6,6-trimethyl-3-oxoheptanenitrile?
(5S)-5,6,6-trimethyl-3-oxoheptanenitrile has a molecular weight of 167.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5,6,6-trimethyl-3-oxoheptanenitrile is sourced from PubChem (CID 95757202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).