2-cyano-5-(6-propyl-1,3-benzodioxol-5-yl)penta-2,4-dienoic acid

C16H15NO4 — CID 54267991

IUPAC2-cyano-5-(6-propyl-1,3-benzodioxol-5-yl)penta-2,4-dienoic acid
SMILESCCCc1cc2c(cc1C=CC=C(C#N)C(=O)O)OCO2
InChIInChI=1S/C16H15NO4/c1-2-4-11-7-14-15(21-10-20-14)8-12(11)5-3-6-13(9-17)16(18)19/h3,5-8H,2,4,10H2,1H3,(H,18,19)
InChIKeyRICLVDVFNUXXDO-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.92
Rot. Bonds5

About 2-cyano-5-(6-propyl-1,3-benzodioxol-5-yl)penta-2,4-dienoic acid

2-cyano-5-(6-propyl-1,3-benzodioxol-5-yl)penta-2,4-dienoic acid (PubChem CID 54267991) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-cyano-5-(6-propyl-1,3-benzodioxol-5-yl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name2-cyano-5-(6-propyl-1,3-benzodioxol-5-yl)penta-2,4-dienoic acid
PubChem CID54267991
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-cyano-5-(6-propyl-1,3-benzodioxol-5-yl)penta-2,4-dienoic acid
SMILESCCCc1cc2c(cc1C=CC=C(C#N)C(=O)O)OCO2
InChIInChI=1S/C16H15NO4/c1-2-4-11-7-14-15(21-10-20-14)8-12(11)5-3-6-13(9-17)16(18)19/h3,5-8H,2,4,10H2,1H3,(H,18,19)
InChIKeyRICLVDVFNUXXDO-UHFFFAOYSA-N
XLogP2.92
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-(6-propyl-1,3-benzodioxol-5-yl)penta-2,4-dienoic acid?
The IUPAC name of 2-cyano-5-(6-propyl-1,3-benzodioxol-5-yl)penta-2,4-dienoic acid (CID 54267991) is 2-cyano-5-(6-propyl-1,3-benzodioxol-5-yl)penta-2,4-dienoic acid.
What is the SMILES notation for 2-cyano-5-(6-propyl-1,3-benzodioxol-5-yl)penta-2,4-dienoic acid?
The canonical SMILES for 2-cyano-5-(6-propyl-1,3-benzodioxol-5-yl)penta-2,4-dienoic acid is CCCc1cc2c(cc1C=CC=C(C#N)C(=O)O)OCO2.
What is the InChIKey of 2-cyano-5-(6-propyl-1,3-benzodioxol-5-yl)penta-2,4-dienoic acid?
The InChIKey is RICLVDVFNUXXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-2-4-11-7-14-15(21-10-20-14)8-12(11)5-3-6-13(9-17)16(18)19/h3,5-8H,2,4,10H2,1H3,(H,18,19).
What are the key properties of 2-cyano-5-(6-propyl-1,3-benzodioxol-5-yl)penta-2,4-dienoic acid?
2-cyano-5-(6-propyl-1,3-benzodioxol-5-yl)penta-2,4-dienoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-(6-propyl-1,3-benzodioxol-5-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 54267991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).