2-cyanoheptadecanoic acid

C18H33NO2 — CID 87316675

IUPAC2-cyanoheptadecanoic acid
SMILESCCCCCCCCCCCCCCCC(C#N)C(=O)O
InChIInChI=1S/C18H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(16-19)18(20)21/h17H,2-15H2,1H3,(H,20,21)
InChIKeyDLISVKLXABFUHT-UHFFFAOYSA-N
MW295.47 g/mol
LogP5.69
Rot. Bonds15

About 2-cyanoheptadecanoic acid

2-cyanoheptadecanoic acid (PubChem CID 87316675) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 2-cyanoheptadecanoic acid.

Molecular Properties

Compound Name2-cyanoheptadecanoic acid
PubChem CID87316675
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name2-cyanoheptadecanoic acid
SMILESCCCCCCCCCCCCCCCC(C#N)C(=O)O
InChIInChI=1S/C18H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(16-19)18(20)21/h17H,2-15H2,1H3,(H,20,21)
InChIKeyDLISVKLXABFUHT-UHFFFAOYSA-N
XLogP5.69
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.47
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyanononadecanoic acid
CID 87316687
azane;2-cyanoundecanoic acid
CID 174447184
2,9-dicyanodecanedioic acid
CID 88775041
2-cyanohenicosanethioic S-acid
CID 123529420
2-cyanononanamide
CID 91478546
prop-2-enyl 2-cyanodecanoate
CID 14468567
2-undecyltridecanoic acid;hydrate
CID 162315261
2-icosylpropanedioic acid
CID 11582738
2-octylpropanedioic acid
CID 12972
2-nonacosylpropanedioic acid
CID 19851286
2-cyanatooctanoic acid
CID 146513999
2-pentyldodecanoic acid
CID 18521426

Frequently Asked Questions

What is the IUPAC name of 2-cyanoheptadecanoic acid?
The IUPAC name of 2-cyanoheptadecanoic acid (CID 87316675) is 2-cyanoheptadecanoic acid.
What is the SMILES notation for 2-cyanoheptadecanoic acid?
The canonical SMILES for 2-cyanoheptadecanoic acid is CCCCCCCCCCCCCCCC(C#N)C(=O)O.
What is the InChIKey of 2-cyanoheptadecanoic acid?
The InChIKey is DLISVKLXABFUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(16-19)18(20)21/h17H,2-15H2,1H3,(H,20,21).
What are the key properties of 2-cyanoheptadecanoic acid?
2-cyanoheptadecanoic acid has a molecular weight of 295.47 g/mol, XLogP of 5.69, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoheptadecanoic acid is sourced from PubChem (CID 87316675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).