5-acetyl-2-methylbenzonitrile;(4R)-2,4-dimethylhept-1-ene;2-methylpropane

C23H37NO — CID 143134594

IUPAC5-acetyl-2-methylbenzonitrile;(4R)-2,4-dimethylhept-1-ene;2-methylpropane
SMILESC=C(C)C[C@H](C)CCC.CC(=O)c1ccc(C)c(C#N)c1.CC(C)C
InChIInChI=1S/C10H9NO.C9H18.C4H10/c1-7-3-4-9(8(2)12)5-10(7)6-11;1-5-6-9(4)7-8(2)3;1-4(2)3/h3-5H,1-2H3;9H,2,5-7H2,1,3-4H3;4H,1-3H3/t;9-;/m.1./s1
InChIKeyHCYJORFRWOCZQQ-IQPANZSWSA-N
MW343.56 g/mol
LogP7.12
Rot. Bonds5

About 5-acetyl-2-methylbenzonitrile;(4R)-2,4-dimethylhept-1-ene;2-methylpropane

5-acetyl-2-methylbenzonitrile;(4R)-2,4-dimethylhept-1-ene;2-methylpropane (PubChem CID 143134594) has the molecular formula C23H37NO and a molecular weight of 343.56 g/mol. Its IUPAC name is 5-acetyl-2-methylbenzonitrile;(4R)-2,4-dimethylhept-1-ene;2-methylpropane.

Molecular Properties

Compound Name5-acetyl-2-methylbenzonitrile;(4R)-2,4-dimethylhept-1-ene;2-methylpropane
PubChem CID143134594
Molecular FormulaC23H37NO
Molecular Weight343.56 g/mol
Exact Mass343.29
IUPAC Name5-acetyl-2-methylbenzonitrile;(4R)-2,4-dimethylhept-1-ene;2-methylpropane
SMILESC=C(C)C[C@H](C)CCC.CC(=O)c1ccc(C)c(C#N)c1.CC(C)C
InChIInChI=1S/C10H9NO.C9H18.C4H10/c1-7-3-4-9(8(2)12)5-10(7)6-11;1-5-6-9(4)7-8(2)3;1-4(2)3/h3-5H,1-2H3;9H,2,5-7H2,1,3-4H3;4H,1-3H3/t;9-;/m.1./s1
InChIKeyHCYJORFRWOCZQQ-IQPANZSWSA-N
XLogP7.12
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.56
LogP ≤ 57.12
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 5-acetyl-2-methylbenzonitrile;(4R)-2,4-dimethylhept-1-ene;2-methylpropane?
The IUPAC name of 5-acetyl-2-methylbenzonitrile;(4R)-2,4-dimethylhept-1-ene;2-methylpropane (CID 143134594) is 5-acetyl-2-methylbenzonitrile;(4R)-2,4-dimethylhept-1-ene;2-methylpropane.
What is the SMILES notation for 5-acetyl-2-methylbenzonitrile;(4R)-2,4-dimethylhept-1-ene;2-methylpropane?
The canonical SMILES for 5-acetyl-2-methylbenzonitrile;(4R)-2,4-dimethylhept-1-ene;2-methylpropane is C=C(C)C[C@H](C)CCC.CC(=O)c1ccc(C)c(C#N)c1.CC(C)C.
What is the InChIKey of 5-acetyl-2-methylbenzonitrile;(4R)-2,4-dimethylhept-1-ene;2-methylpropane?
The InChIKey is HCYJORFRWOCZQQ-IQPANZSWSA-N. The full InChI is InChI=1S/C10H9NO.C9H18.C4H10/c1-7-3-4-9(8(2)12)5-10(7)6-11;1-5-6-9(4)7-8(2)3;1-4(2)3/h3-5H,1-2H3;9H,2,5-7H2,1,3-4H3;4H,1-3H3/t;9-;/m.1./s1.
What are the key properties of 5-acetyl-2-methylbenzonitrile;(4R)-2,4-dimethylhept-1-ene;2-methylpropane?
5-acetyl-2-methylbenzonitrile;(4R)-2,4-dimethylhept-1-ene;2-methylpropane has a molecular weight of 343.56 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-methylbenzonitrile;(4R)-2,4-dimethylhept-1-ene;2-methylpropane is sourced from PubChem (CID 143134594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).