2-but-3-enoxycyclohexane-1-carbonitrile

C11H17NO — CID 43292829

IUPAC2-but-3-enoxycyclohexane-1-carbonitrile
SMILESC=CCCOC1CCCCC1C#N
InChIInChI=1S/C11H17NO/c1-2-3-8-13-11-7-5-4-6-10(11)9-12/h2,10-11H,1,3-8H2
InChIKeySMBNVXOBTQZZTE-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.66
Rot. Bonds4

About 2-but-3-enoxycyclohexane-1-carbonitrile

2-but-3-enoxycyclohexane-1-carbonitrile (PubChem CID 43292829) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-but-3-enoxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-but-3-enoxycyclohexane-1-carbonitrile
PubChem CID43292829
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-but-3-enoxycyclohexane-1-carbonitrile
SMILESC=CCCOC1CCCCC1C#N
InChIInChI=1S/C11H17NO/c1-2-3-8-13-11-7-5-4-6-10(11)9-12/h2,10-11H,1,3-8H2
InChIKeySMBNVXOBTQZZTE-UHFFFAOYSA-N
XLogP2.66
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.66
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-but-3-enoxycyclohexane-1-carbonitrile?
The IUPAC name of 2-but-3-enoxycyclohexane-1-carbonitrile (CID 43292829) is 2-but-3-enoxycyclohexane-1-carbonitrile.
What is the SMILES notation for 2-but-3-enoxycyclohexane-1-carbonitrile?
The canonical SMILES for 2-but-3-enoxycyclohexane-1-carbonitrile is C=CCCOC1CCCCC1C#N.
What is the InChIKey of 2-but-3-enoxycyclohexane-1-carbonitrile?
The InChIKey is SMBNVXOBTQZZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-2-3-8-13-11-7-5-4-6-10(11)9-12/h2,10-11H,1,3-8H2.
What are the key properties of 2-but-3-enoxycyclohexane-1-carbonitrile?
2-but-3-enoxycyclohexane-1-carbonitrile has a molecular weight of 179.26 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxycyclohexane-1-carbonitrile is sourced from PubChem (CID 43292829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).