acetic acid;butanoic acid;prop-2-enenitrile

C9H15NO4 — CID 87328549

IUPACacetic acid;butanoic acid;prop-2-enenitrile
SMILESC=CC#N.CC(=O)O.CCCC(=O)O
InChIInChI=1S/C4H8O2.C3H3N.C2H4O2/c1-2-3-4(5)6;1-2-3-4;1-2(3)4/h2-3H2,1H3,(H,5,6);2H,1H2;1H3,(H,3,4)
InChIKeySOPXNCHJMWOBRT-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.66
Rot. Bonds2

About acetic acid;butanoic acid;prop-2-enenitrile

acetic acid;butanoic acid;prop-2-enenitrile (PubChem CID 87328549) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is acetic acid;butanoic acid;prop-2-enenitrile.

Molecular Properties

Compound Nameacetic acid;butanoic acid;prop-2-enenitrile
PubChem CID87328549
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Nameacetic acid;butanoic acid;prop-2-enenitrile
SMILESC=CC#N.CC(=O)O.CCCC(=O)O
InChIInChI=1S/C4H8O2.C3H3N.C2H4O2/c1-2-3-4(5)6;1-2-3-4;1-2(3)4/h2-3H2,1H3,(H,5,6);2H,1H2;1H3,(H,3,4)
InChIKeySOPXNCHJMWOBRT-UHFFFAOYSA-N
XLogP1.66
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;prop-2-enenitrile
CID 87100572
octadecanoic acid;prop-2-enenitrile
CID 88776402
acetic acid;butanoic acid
CID 87533224
acetic acid;butanoic acid
CID 158263120
acetic acid;buta-1,3-diene;prop-2-enenitrile
CID 160571246
acetic acid;butanoic acid;propan-2-one
CID 88536932
acetic acid;butanoic acid;cyclohexane
CID 69297326
butanoic acid;bis(propan-2-one);zirconium
CID 174504754
azane;butanoic acid;methanol;hydrate
CID 173179721
dialuminum;butanoic acid
CID 175897781
butanoic acid;heptahydrofluoride
CID 172757824
CID 88693438
CID 88693438

Frequently Asked Questions

What is the IUPAC name of acetic acid;butanoic acid;prop-2-enenitrile?
The IUPAC name of acetic acid;butanoic acid;prop-2-enenitrile (CID 87328549) is acetic acid;butanoic acid;prop-2-enenitrile.
What is the SMILES notation for acetic acid;butanoic acid;prop-2-enenitrile?
The canonical SMILES for acetic acid;butanoic acid;prop-2-enenitrile is C=CC#N.CC(=O)O.CCCC(=O)O.
What is the InChIKey of acetic acid;butanoic acid;prop-2-enenitrile?
The InChIKey is SOPXNCHJMWOBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2.C3H3N.C2H4O2/c1-2-3-4(5)6;1-2-3-4;1-2(3)4/h2-3H2,1H3,(H,5,6);2H,1H2;1H3,(H,3,4).
What are the key properties of acetic acid;butanoic acid;prop-2-enenitrile?
acetic acid;butanoic acid;prop-2-enenitrile has a molecular weight of 201.22 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;butanoic acid;prop-2-enenitrile is sourced from PubChem (CID 87328549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).