2-(2-ethyl-2-methylhexanoyl)cyclopropane-1-carbonitrile

C13H21NO — CID 175613957

IUPAC2-(2-ethyl-2-methylhexanoyl)cyclopropane-1-carbonitrile
SMILESCCCCC(C)(CC)C(=O)C1CC1C#N
InChIInChI=1S/C13H21NO/c1-4-6-7-13(3,5-2)12(15)11-8-10(11)9-14/h10-11H,4-8H2,1-3H3
InChIKeyPCLMEODSYLSLBH-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.32
Rot. Bonds6

About 2-(2-ethyl-2-methylhexanoyl)cyclopropane-1-carbonitrile

2-(2-ethyl-2-methylhexanoyl)cyclopropane-1-carbonitrile (PubChem CID 175613957) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-(2-ethyl-2-methylhexanoyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name2-(2-ethyl-2-methylhexanoyl)cyclopropane-1-carbonitrile
PubChem CID175613957
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name2-(2-ethyl-2-methylhexanoyl)cyclopropane-1-carbonitrile
SMILESCCCCC(C)(CC)C(=O)C1CC1C#N
InChIInChI=1S/C13H21NO/c1-4-6-7-13(3,5-2)12(15)11-8-10(11)9-14/h10-11H,4-8H2,1-3H3
InChIKeyPCLMEODSYLSLBH-UHFFFAOYSA-N
XLogP3.32
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-ethyl-2-methylhexanoate
CID 86308625
2-butyl-2-methylhexanoic acid
CID 15930803
8-ethyl-8-methyldodec-2-yne-4,7-dione
CID 174356773
N-tert-butyl-2-ethyl-2-methylhexanamide
CID 146411812
(3S)-3-ethyl-3-methylnonan-2-one
CID 177059310
azane;2,6-dibutyl-2,6-dimethylheptanedioic acid
CID 173344121
bis(2-ethyl-2-methylheptanoate);manganese(2+)
CID 138394983
(3R)-3-amino-5-ethyl-2,5-dimethylnonan-4-one
CID 138525019
heptadecyl 2-ethyl-2-methyldodecanoate
CID 175595439
1-(3,5-dimethylazepan-1-yl)-2-methyl-2-propylhexan-1-one
CID 167290572
2,2-dimethyloctanoate;bis(2-ethyl-2-methylheptanoate);samarium(3+)
CID 102059876
ethyl (2S)-2-(hydroxymethyl)-2-methylhexanoate
CID 122399068

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-2-methylhexanoyl)cyclopropane-1-carbonitrile?
The IUPAC name of 2-(2-ethyl-2-methylhexanoyl)cyclopropane-1-carbonitrile (CID 175613957) is 2-(2-ethyl-2-methylhexanoyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 2-(2-ethyl-2-methylhexanoyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 2-(2-ethyl-2-methylhexanoyl)cyclopropane-1-carbonitrile is CCCCC(C)(CC)C(=O)C1CC1C#N.
What is the InChIKey of 2-(2-ethyl-2-methylhexanoyl)cyclopropane-1-carbonitrile?
The InChIKey is PCLMEODSYLSLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-4-6-7-13(3,5-2)12(15)11-8-10(11)9-14/h10-11H,4-8H2,1-3H3.
What are the key properties of 2-(2-ethyl-2-methylhexanoyl)cyclopropane-1-carbonitrile?
2-(2-ethyl-2-methylhexanoyl)cyclopropane-1-carbonitrile has a molecular weight of 207.32 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-2-methylhexanoyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 175613957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).