4-acetyl-4-octylheptanedinitrile

C17H28N2O — CID 12729423

IUPAC4-acetyl-4-octylheptanedinitrile
SMILESCCCCCCCCC(CCC#N)(CCC#N)C(C)=O
InChIInChI=1S/C17H28N2O/c1-3-4-5-6-7-8-11-17(16(2)20,12-9-14-18)13-10-15-19/h3-13H2,1-2H3
InChIKeyVVADKJNDYCMDRH-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.92
Rot. Bonds12

About 4-acetyl-4-octylheptanedinitrile

4-acetyl-4-octylheptanedinitrile (PubChem CID 12729423) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 4-acetyl-4-octylheptanedinitrile.

Molecular Properties

Compound Name4-acetyl-4-octylheptanedinitrile
PubChem CID12729423
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name4-acetyl-4-octylheptanedinitrile
SMILESCCCCCCCCC(CCC#N)(CCC#N)C(C)=O
InChIInChI=1S/C17H28N2O/c1-3-4-5-6-7-8-11-17(16(2)20,12-9-14-18)13-10-15-19/h3-13H2,1-2H3
InChIKeyVVADKJNDYCMDRH-UHFFFAOYSA-N
XLogP4.92
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-4-butylheptanedinitrile
CID 12659735
4-acetyl-4-heptylheptanedioic acid
CID 12659744
2-acetyl-2-methyldecanenitrile
CID 65395667
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
octadecanenitrile
CID 12532
undecanenitrile
CID 16722
8-heptylpentacosan-8-ylphosphonic acid
CID 151553369
2,2-dioctylundecanethioic S-acid
CID 87743498
2-icosyl-2-pentyldocosanamide
CID 175538156
4-oxododecanenitrile
CID 10943401

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-4-octylheptanedinitrile?
The IUPAC name of 4-acetyl-4-octylheptanedinitrile (CID 12729423) is 4-acetyl-4-octylheptanedinitrile.
What is the SMILES notation for 4-acetyl-4-octylheptanedinitrile?
The canonical SMILES for 4-acetyl-4-octylheptanedinitrile is CCCCCCCCC(CCC#N)(CCC#N)C(C)=O.
What is the InChIKey of 4-acetyl-4-octylheptanedinitrile?
The InChIKey is VVADKJNDYCMDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-3-4-5-6-7-8-11-17(16(2)20,12-9-14-18)13-10-15-19/h3-13H2,1-2H3.
What are the key properties of 4-acetyl-4-octylheptanedinitrile?
4-acetyl-4-octylheptanedinitrile has a molecular weight of 276.42 g/mol, XLogP of 4.92, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-4-octylheptanedinitrile is sourced from PubChem (CID 12729423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).