6-oxo-3-propan-2-ylhept-2-enenitrile

C10H15NO — CID 3704659

IUPAC6-oxo-3-propan-2-ylhept-2-enenitrile
SMILESCC(=O)CCC(=CC#N)C(C)C
InChIInChI=1S/C10H15NO/c1-8(2)10(6-7-11)5-4-9(3)12/h6,8H,4-5H2,1-3H3
InChIKeyBJYKLWXMNCHXGP-UHFFFAOYSA-N
MW165.24 g/mol
LogP2.46
Rot. Bonds4

About 6-oxo-3-propan-2-ylhept-2-enenitrile

6-oxo-3-propan-2-ylhept-2-enenitrile (PubChem CID 3704659) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 6-oxo-3-propan-2-ylhept-2-enenitrile.

Molecular Properties

Compound Name6-oxo-3-propan-2-ylhept-2-enenitrile
PubChem CID3704659
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name6-oxo-3-propan-2-ylhept-2-enenitrile
SMILESCC(=O)CCC(=CC#N)C(C)C
InChIInChI=1S/C10H15NO/c1-8(2)10(6-7-11)5-4-9(3)12/h6,8H,4-5H2,1-3H3
InChIKeyBJYKLWXMNCHXGP-UHFFFAOYSA-N
XLogP2.46
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.46
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)-3-methyl-6-oxohept-2-enenitrile
CID 45085492
hexane-2,5-dione
CID 8035
(E)-3,4-dimethylpent-2-enenitrile
CID 13096538
(Z)-6-oxohept-2-enenitrile
CID 45085163
14-methylpentadecane-2,13-dione
CID 88544438
4-methoxy-3-methylpent-2-enenitrile
CID 104865205
2-(cyanomethylidene)-6-methylheptanoic acid
CID 54358129
3-methyl-2-[(E)-5-oxo-2-propan-2-ylhex-1-enyl]cyclopent-2-en-1-one
CID 10354011
4-oxopentanoic acid;zinc
CID 87190982
dioxouranium(2+);bis(4-oxopentanoate)
CID 122625269
N'-[(E)-1-amino-2-cyanoethenyl]-2-methylpropanehydrazide
CID 15879887
N-(7-methyl-6-oxooctyl)-6-oxoheptanamide
CID 129055878

Frequently Asked Questions

What is the IUPAC name of 6-oxo-3-propan-2-ylhept-2-enenitrile?
The IUPAC name of 6-oxo-3-propan-2-ylhept-2-enenitrile (CID 3704659) is 6-oxo-3-propan-2-ylhept-2-enenitrile.
What is the SMILES notation for 6-oxo-3-propan-2-ylhept-2-enenitrile?
The canonical SMILES for 6-oxo-3-propan-2-ylhept-2-enenitrile is CC(=O)CCC(=CC#N)C(C)C.
What is the InChIKey of 6-oxo-3-propan-2-ylhept-2-enenitrile?
The InChIKey is BJYKLWXMNCHXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-8(2)10(6-7-11)5-4-9(3)12/h6,8H,4-5H2,1-3H3.
What are the key properties of 6-oxo-3-propan-2-ylhept-2-enenitrile?
6-oxo-3-propan-2-ylhept-2-enenitrile has a molecular weight of 165.24 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-3-propan-2-ylhept-2-enenitrile is sourced from PubChem (CID 3704659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).