7-butoxy-2-cyanohept-2-enoic acid

C12H19NO3 — CID 154171237

IUPAC7-butoxy-2-cyanohept-2-enoic acid
SMILESCCCCOCCCCC=C(C#N)C(=O)O
InChIInChI=1S/C12H19NO3/c1-2-3-8-16-9-6-4-5-7-11(10-13)12(14)15/h7H,2-6,8-9H2,1H3,(H,14,15)
InChIKeyQHVRLZJYBRTSDK-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.51
Rot. Bonds9

About 7-butoxy-2-cyanohept-2-enoic acid

7-butoxy-2-cyanohept-2-enoic acid (PubChem CID 154171237) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 7-butoxy-2-cyanohept-2-enoic acid.

Molecular Properties

Compound Name7-butoxy-2-cyanohept-2-enoic acid
PubChem CID154171237
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name7-butoxy-2-cyanohept-2-enoic acid
SMILESCCCCOCCCCC=C(C#N)C(=O)O
InChIInChI=1S/C12H19NO3/c1-2-3-8-16-9-6-4-5-7-11(10-13)12(14)15/h7H,2-6,8-9H2,1H3,(H,14,15)
InChIKeyQHVRLZJYBRTSDK-UHFFFAOYSA-N
XLogP2.51
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-butoxy-2-cyanohept-2-enoic acid?
The IUPAC name of 7-butoxy-2-cyanohept-2-enoic acid (CID 154171237) is 7-butoxy-2-cyanohept-2-enoic acid.
What is the SMILES notation for 7-butoxy-2-cyanohept-2-enoic acid?
The canonical SMILES for 7-butoxy-2-cyanohept-2-enoic acid is CCCCOCCCCC=C(C#N)C(=O)O.
What is the InChIKey of 7-butoxy-2-cyanohept-2-enoic acid?
The InChIKey is QHVRLZJYBRTSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-3-8-16-9-6-4-5-7-11(10-13)12(14)15/h7H,2-6,8-9H2,1H3,(H,14,15).
What are the key properties of 7-butoxy-2-cyanohept-2-enoic acid?
7-butoxy-2-cyanohept-2-enoic acid has a molecular weight of 225.29 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-2-cyanohept-2-enoic acid is sourced from PubChem (CID 154171237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).