2-[2-[(1S)-2,2,3-trimethylcyclopentyl]ethoxy]acetonitrile

C12H21NO — CID 72710171

IUPAC2-[2-[(1S)-2,2,3-trimethylcyclopentyl]ethoxy]acetonitrile
SMILESCC1CC[C@@H](CCOCC#N)C1(C)C
InChIInChI=1S/C12H21NO/c1-10-4-5-11(12(10,2)3)6-8-14-9-7-13/h10-11H,4-6,8-9H2,1-3H3/t10?,11-/m0/s1
InChIKeyJESIDIAZDBCBEL-DTIOYNMSSA-N
MW195.31 g/mol
LogP2.99
Rot. Bonds4

About 2-[2-[(1S)-2,2,3-trimethylcyclopentyl]ethoxy]acetonitrile

2-[2-[(1S)-2,2,3-trimethylcyclopentyl]ethoxy]acetonitrile (PubChem CID 72710171) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-[2-[(1S)-2,2,3-trimethylcyclopentyl]ethoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(1S)-2,2,3-trimethylcyclopentyl]ethoxy]acetonitrile
PubChem CID72710171
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2-[2-[(1S)-2,2,3-trimethylcyclopentyl]ethoxy]acetonitrile
SMILESCC1CC[C@@H](CCOCC#N)C1(C)C
InChIInChI=1S/C12H21NO/c1-10-4-5-11(12(10,2)3)6-8-14-9-7-13/h10-11H,4-6,8-9H2,1-3H3/t10?,11-/m0/s1
InChIKeyJESIDIAZDBCBEL-DTIOYNMSSA-N
XLogP2.99
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,3R)-2,2,3-trimethylcyclopentyl]acetonitrile
CID 45098299
(5R)-1,1,2-trimethyl-5-[(3S)-3-methylpentyl]cyclopentane
CID 145389253
(2R)-2-methyl-4-[(3R)-2,2,3-trimethylcyclopentyl]butan-1-ol
CID 11095605
(2,2,3-trimethylcyclopentyl)methanamine
CID 55290108
ethene;2-ethyl-1,1,5-trimethylcyclopentane
CID 142858344
2-(2-butoxyethoxy)acetonitrile
CID 29001467
methyl 4-(2,2,3-trimethylcyclopentyl)butanoate
CID 102502301
2-[(1S,3S)-2,2,3-trimethylcyclopentyl]ethyl 2-hydroxybenzoate
CID 787926
ethane;2-methylidene-4-(2,2,3-trimethylcyclopentyl)butan-1-ol
CID 155737332
2-(2,2,3-trimethylcyclopentyl)acetaldehyde
CID 22414255
1,1,2-trimethyl-5-(3-methylhex-3-enyl)cyclopentane
CID 141208854
2-methyl-4-(2,2,3-trimethylcyclopentyl)butanoic acid
CID 141216696

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-2,2,3-trimethylcyclopentyl]ethoxy]acetonitrile?
The IUPAC name of 2-[2-[(1S)-2,2,3-trimethylcyclopentyl]ethoxy]acetonitrile (CID 72710171) is 2-[2-[(1S)-2,2,3-trimethylcyclopentyl]ethoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(1S)-2,2,3-trimethylcyclopentyl]ethoxy]acetonitrile?
The canonical SMILES for 2-[2-[(1S)-2,2,3-trimethylcyclopentyl]ethoxy]acetonitrile is CC1CC[C@@H](CCOCC#N)C1(C)C.
What is the InChIKey of 2-[2-[(1S)-2,2,3-trimethylcyclopentyl]ethoxy]acetonitrile?
The InChIKey is JESIDIAZDBCBEL-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H21NO/c1-10-4-5-11(12(10,2)3)6-8-14-9-7-13/h10-11H,4-6,8-9H2,1-3H3/t10?,11-/m0/s1.
What are the key properties of 2-[2-[(1S)-2,2,3-trimethylcyclopentyl]ethoxy]acetonitrile?
2-[2-[(1S)-2,2,3-trimethylcyclopentyl]ethoxy]acetonitrile has a molecular weight of 195.31 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-2,2,3-trimethylcyclopentyl]ethoxy]acetonitrile is sourced from PubChem (CID 72710171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).