(Z)-2-butyl-3-(furan-2-yl)hept-2-enenitrile

C15H21NO — CID 164675503

IUPAC(Z)-2-butyl-3-(furan-2-yl)hept-2-enenitrile
SMILESCCCC/C(C#N)=C(\CCCC)c1ccco1
InChIInChI=1S/C15H21NO/c1-3-5-8-13(12-16)14(9-6-4-2)15-10-7-11-17-15/h7,10-11H,3-6,8-9H2,1-2H3/b14-13-
InChIKeyZALPTOORKBJWPS-YPKPFQOOSA-N
MW231.34 g/mol
LogP4.94
Rot. Bonds7

About (Z)-2-butyl-3-(furan-2-yl)hept-2-enenitrile

(Z)-2-butyl-3-(furan-2-yl)hept-2-enenitrile (PubChem CID 164675503) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (Z)-2-butyl-3-(furan-2-yl)hept-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-butyl-3-(furan-2-yl)hept-2-enenitrile
PubChem CID164675503
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(Z)-2-butyl-3-(furan-2-yl)hept-2-enenitrile
SMILESCCCC/C(C#N)=C(\CCCC)c1ccco1
InChIInChI=1S/C15H21NO/c1-3-5-8-13(12-16)14(9-6-4-2)15-10-7-11-17-15/h7,10-11H,3-6,8-9H2,1-2H3/b14-13-
InChIKeyZALPTOORKBJWPS-YPKPFQOOSA-N
XLogP4.94
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-butyl-3-phenylhept-2-enenitrile
CID 164676180
2-hex-1-en-2-ylfuran
CID 91416997
furan-2-carboxylic acid;hexane
CID 157215891
1-(furan-2-yl)undecan-1-one
CID 15721327
2-(1-phenylpentylidene)propanedinitrile
CID 3597720
N-[2-(pentanoylamino)ethyl]furan-2-carboxamide
CID 33189840
[3-(furan-2-yl)-3-oxopropanoyl] pentanoate
CID 142062801
2-fluoro-3-(furan-2-yl)pent-2-enoic acid
CID 79728911
3-(furan-2-yl)pent-2-enenitrile
CID 71383305
(Z)-1-(furan-2-yl)oct-3-en-1-one
CID 15606164
ethane;(E)-3-(furan-2-yl)pent-2-enenitrile
CID 159560899
N-butyl-N-methylfuran-2-carboxamide
CID 60670878

Frequently Asked Questions

What is the IUPAC name of (Z)-2-butyl-3-(furan-2-yl)hept-2-enenitrile?
The IUPAC name of (Z)-2-butyl-3-(furan-2-yl)hept-2-enenitrile (CID 164675503) is (Z)-2-butyl-3-(furan-2-yl)hept-2-enenitrile.
What is the SMILES notation for (Z)-2-butyl-3-(furan-2-yl)hept-2-enenitrile?
The canonical SMILES for (Z)-2-butyl-3-(furan-2-yl)hept-2-enenitrile is CCCC/C(C#N)=C(\CCCC)c1ccco1.
What is the InChIKey of (Z)-2-butyl-3-(furan-2-yl)hept-2-enenitrile?
The InChIKey is ZALPTOORKBJWPS-YPKPFQOOSA-N. The full InChI is InChI=1S/C15H21NO/c1-3-5-8-13(12-16)14(9-6-4-2)15-10-7-11-17-15/h7,10-11H,3-6,8-9H2,1-2H3/b14-13-.
What are the key properties of (Z)-2-butyl-3-(furan-2-yl)hept-2-enenitrile?
(Z)-2-butyl-3-(furan-2-yl)hept-2-enenitrile has a molecular weight of 231.34 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-butyl-3-(furan-2-yl)hept-2-enenitrile is sourced from PubChem (CID 164675503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).