2-[(6-methylcyclohex-3-en-1-yl)methoxy]-4-propylcyclohexane-1-carbonitrile

C18H29NO — CID 43292828

IUPAC2-[(6-methylcyclohex-3-en-1-yl)methoxy]-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(OCC2CC=CCC2C)C1
InChIInChI=1S/C18H29NO/c1-3-6-15-9-10-16(12-19)18(11-15)20-13-17-8-5-4-7-14(17)2/h4-5,14-18H,3,6-11,13H2,1-2H3
InChIKeyUNUHVQIEVFAJAZ-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.71
Rot. Bonds5

About 2-[(6-methylcyclohex-3-en-1-yl)methoxy]-4-propylcyclohexane-1-carbonitrile

2-[(6-methylcyclohex-3-en-1-yl)methoxy]-4-propylcyclohexane-1-carbonitrile (PubChem CID 43292828) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 2-[(6-methylcyclohex-3-en-1-yl)methoxy]-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-[(6-methylcyclohex-3-en-1-yl)methoxy]-4-propylcyclohexane-1-carbonitrile
PubChem CID43292828
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name2-[(6-methylcyclohex-3-en-1-yl)methoxy]-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(OCC2CC=CCC2C)C1
InChIInChI=1S/C18H29NO/c1-3-6-15-9-10-16(12-19)18(11-15)20-13-17-8-5-4-7-14(17)2/h4-5,14-18H,3,6-11,13H2,1-2H3
InChIKeyUNUHVQIEVFAJAZ-UHFFFAOYSA-N
XLogP4.71
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.71
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]-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 2-[(6-methylcyclohex-3-en-1-yl)methoxy]-4-propylcyclohexane-1-carbonitrile (CID 43292828) is 2-[(6-methylcyclohex-3-en-1-yl)methoxy]-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-[(6-methylcyclohex-3-en-1-yl)methoxy]-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-[(6-methylcyclohex-3-en-1-yl)methoxy]-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)C(OCC2CC=CCC2C)C1.
What is the InChIKey of 2-[(6-methylcyclohex-3-en-1-yl)methoxy]-4-propylcyclohexane-1-carbonitrile?
The InChIKey is UNUHVQIEVFAJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-3-6-15-9-10-16(12-19)18(11-15)20-13-17-8-5-4-7-14(17)2/h4-5,14-18H,3,6-11,13H2,1-2H3.
What are the key properties of 2-[(6-methylcyclohex-3-en-1-yl)methoxy]-4-propylcyclohexane-1-carbonitrile?
2-[(6-methylcyclohex-3-en-1-yl)methoxy]-4-propylcyclohexane-1-carbonitrile has a molecular weight of 275.44 g/mol, XLogP of 4.71, 5 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]-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 43292828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).