2-[1-(3-methylbut-3-enoxymethyl)cyclopropyl]acetonitrile

C11H17NO — CID 114470226

IUPAC2-[1-(3-methylbut-3-enoxymethyl)cyclopropyl]acetonitrile
SMILESC=C(C)CCOCC1(CC#N)CC1
InChIInChI=1S/C11H17NO/c1-10(2)3-8-13-9-11(4-5-11)6-7-12/h1,3-6,8-9H2,2H3
InChIKeyFYOAHWNEOUDGDV-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.66
Rot. Bonds6

About 2-[1-(3-methylbut-3-enoxymethyl)cyclopropyl]acetonitrile

2-[1-(3-methylbut-3-enoxymethyl)cyclopropyl]acetonitrile (PubChem CID 114470226) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-[1-(3-methylbut-3-enoxymethyl)cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-methylbut-3-enoxymethyl)cyclopropyl]acetonitrile
PubChem CID114470226
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-[1-(3-methylbut-3-enoxymethyl)cyclopropyl]acetonitrile
SMILESC=C(C)CCOCC1(CC#N)CC1
InChIInChI=1S/C11H17NO/c1-10(2)3-8-13-9-11(4-5-11)6-7-12/h1,3-6,8-9H2,2H3
InChIKeyFYOAHWNEOUDGDV-UHFFFAOYSA-N
XLogP2.66
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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-[1-(3-methylbut-3-enoxymethyl)cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-(3-methylbut-3-enoxymethyl)cyclopropyl]acetonitrile (CID 114470226) is 2-[1-(3-methylbut-3-enoxymethyl)cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-(3-methylbut-3-enoxymethyl)cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-(3-methylbut-3-enoxymethyl)cyclopropyl]acetonitrile is C=C(C)CCOCC1(CC#N)CC1.
What is the InChIKey of 2-[1-(3-methylbut-3-enoxymethyl)cyclopropyl]acetonitrile?
The InChIKey is FYOAHWNEOUDGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-10(2)3-8-13-9-11(4-5-11)6-7-12/h1,3-6,8-9H2,2H3.
What are the key properties of 2-[1-(3-methylbut-3-enoxymethyl)cyclopropyl]acetonitrile?
2-[1-(3-methylbut-3-enoxymethyl)cyclopropyl]acetonitrile has a molecular weight of 179.26 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylbut-3-enoxymethyl)cyclopropyl]acetonitrile is sourced from PubChem (CID 114470226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).