3,7,7-trimethyl-5-oxooctanenitrile

C11H19NO — CID 129272381

IUPAC3,7,7-trimethyl-5-oxooctanenitrile
SMILESCC(CC#N)CC(=O)CC(C)(C)C
InChIInChI=1S/C11H19NO/c1-9(5-6-12)7-10(13)8-11(2,3)4/h9H,5,7-8H2,1-4H3
InChIKeyUCHGFBKDRXVFGU-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.93
Rot. Bonds4

About 3,7,7-trimethyl-5-oxooctanenitrile

3,7,7-trimethyl-5-oxooctanenitrile (PubChem CID 129272381) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3,7,7-trimethyl-5-oxooctanenitrile.

Molecular Properties

Compound Name3,7,7-trimethyl-5-oxooctanenitrile
PubChem CID129272381
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3,7,7-trimethyl-5-oxooctanenitrile
SMILESCC(CC#N)CC(=O)CC(C)(C)C
InChIInChI=1S/C11H19NO/c1-9(5-6-12)7-10(13)8-11(2,3)4/h9H,5,7-8H2,1-4H3
InChIKeyUCHGFBKDRXVFGU-UHFFFAOYSA-N
XLogP2.93
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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methyl 4-cyano-3-methylbutanoate
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2,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanenitrile
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5-cyano-4-methyl-2-(oxomethylidene)pentanoic acid
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(3S)-5-bromo-3-methylhex-5-enenitrile
CID 11063158
N-(1-cyanopropan-2-yl)-N,3,5,5-tetramethylhexanamide
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(5S)-5,6,6-trimethyl-3-oxoheptanenitrile
CID 95757202
2,2,4-trimethylhexanedinitrile
CID 59281697
[C-(3-cyano-2-methylpropyl)-N-hydroxycarbonimidoyl]-methylcarbamic acid
CID 173444489
tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate
CID 52908331
(3S)-4-bromo-3-methylbutanenitrile
CID 14216279
3-methyl-4-sulfanylbutanenitrile
CID 57098048

Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethyl-5-oxooctanenitrile?
The IUPAC name of 3,7,7-trimethyl-5-oxooctanenitrile (CID 129272381) is 3,7,7-trimethyl-5-oxooctanenitrile.
What is the SMILES notation for 3,7,7-trimethyl-5-oxooctanenitrile?
The canonical SMILES for 3,7,7-trimethyl-5-oxooctanenitrile is CC(CC#N)CC(=O)CC(C)(C)C.
What is the InChIKey of 3,7,7-trimethyl-5-oxooctanenitrile?
The InChIKey is UCHGFBKDRXVFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-9(5-6-12)7-10(13)8-11(2,3)4/h9H,5,7-8H2,1-4H3.
What are the key properties of 3,7,7-trimethyl-5-oxooctanenitrile?
3,7,7-trimethyl-5-oxooctanenitrile has a molecular weight of 181.28 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethyl-5-oxooctanenitrile is sourced from PubChem (CID 129272381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).