2-[(6-methylcyclohex-3-en-1-yl)methoxy]cycloheptane-1-carbonitrile

C16H25NO — CID 43292826

IUPAC2-[(6-methylcyclohex-3-en-1-yl)methoxy]cycloheptane-1-carbonitrile
SMILESCC1CC=CCC1COC1CCCCCC1C#N
InChIInChI=1S/C16H25NO/c1-13-7-5-6-9-15(13)12-18-16-10-4-2-3-8-14(16)11-17/h5-6,13-16H,2-4,7-10,12H2,1H3
InChIKeyUFXDQVYQKXVUAQ-UHFFFAOYSA-N
MW247.38 g/mol
LogP4.08
Rot. Bonds3

About 2-[(6-methylcyclohex-3-en-1-yl)methoxy]cycloheptane-1-carbonitrile

2-[(6-methylcyclohex-3-en-1-yl)methoxy]cycloheptane-1-carbonitrile (PubChem CID 43292826) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 2-[(6-methylcyclohex-3-en-1-yl)methoxy]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[(6-methylcyclohex-3-en-1-yl)methoxy]cycloheptane-1-carbonitrile
PubChem CID43292826
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name2-[(6-methylcyclohex-3-en-1-yl)methoxy]cycloheptane-1-carbonitrile
SMILESCC1CC=CCC1COC1CCCCCC1C#N
InChIInChI=1S/C16H25NO/c1-13-7-5-6-9-15(13)12-18-16-10-4-2-3-8-14(16)11-17/h5-6,13-16H,2-4,7-10,12H2,1H3
InChIKeyUFXDQVYQKXVUAQ-UHFFFAOYSA-N
XLogP4.08
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methylcyclohex-3-en-1-yl)methoxy]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[(6-methylcyclohex-3-en-1-yl)methoxy]cycloheptane-1-carbonitrile (CID 43292826) is 2-[(6-methylcyclohex-3-en-1-yl)methoxy]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[(6-methylcyclohex-3-en-1-yl)methoxy]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[(6-methylcyclohex-3-en-1-yl)methoxy]cycloheptane-1-carbonitrile is CC1CC=CCC1COC1CCCCCC1C#N.
What is the InChIKey of 2-[(6-methylcyclohex-3-en-1-yl)methoxy]cycloheptane-1-carbonitrile?
The InChIKey is UFXDQVYQKXVUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-13-7-5-6-9-15(13)12-18-16-10-4-2-3-8-14(16)11-17/h5-6,13-16H,2-4,7-10,12H2,1H3.
What are the key properties of 2-[(6-methylcyclohex-3-en-1-yl)methoxy]cycloheptane-1-carbonitrile?
2-[(6-methylcyclohex-3-en-1-yl)methoxy]cycloheptane-1-carbonitrile has a molecular weight of 247.38 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methylcyclohex-3-en-1-yl)methoxy]cycloheptane-1-carbonitrile is sourced from PubChem (CID 43292826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).