2,2-dimethyl-4-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile

C14H23NO — CID 65256273

IUPAC2,2-dimethyl-4-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile
SMILESCC1CC=CCC1COCCC(C)(C)C#N
InChIInChI=1S/C14H23NO/c1-12-6-4-5-7-13(12)10-16-9-8-14(2,3)11-15/h4-5,12-13H,6-10H2,1-3H3
InChIKeyGQRZECBDNMASRD-UHFFFAOYSA-N
MW221.34 g/mol
LogP3.55
Rot. Bonds5

About 2,2-dimethyl-4-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile

2,2-dimethyl-4-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile (PubChem CID 65256273) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile
PubChem CID65256273
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name2,2-dimethyl-4-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile
SMILESCC1CC=CCC1COCCC(C)(C)C#N
InChIInChI=1S/C14H23NO/c1-12-6-4-5-7-13(12)10-16-9-8-14(2,3)11-15/h4-5,12-13H,6-10H2,1-3H3
InChIKeyGQRZECBDNMASRD-UHFFFAOYSA-N
XLogP3.55
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile?
The IUPAC name of 2,2-dimethyl-4-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile (CID 65256273) is 2,2-dimethyl-4-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile is CC1CC=CCC1COCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-4-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile?
The InChIKey is GQRZECBDNMASRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-12-6-4-5-7-13(12)10-16-9-8-14(2,3)11-15/h4-5,12-13H,6-10H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile?
2,2-dimethyl-4-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile has a molecular weight of 221.34 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(6-methylcyclohex-3-en-1-yl)methoxy]butanenitrile is sourced from PubChem (CID 65256273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).