3-(1,3-benzodioxol-5-yl)-2-cyano-5-ethylnon-2-enoic acid

C19H23NO4 — CID 54232446

IUPAC3-(1,3-benzodioxol-5-yl)-2-cyano-5-ethylnon-2-enoic acid
SMILESCCCCC(CC)CC(=C(C#N)C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H23NO4/c1-3-5-6-13(4-2)9-15(16(11-20)19(21)22)14-7-8-17-18(10-14)24-12-23-17/h7-8,10,13H,3-6,9,12H2,1-2H3,(H,21,22)
InChIKeyQKFLWPWFJUYGAP-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.38
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yl)-2-cyano-5-ethylnon-2-enoic acid

3-(1,3-benzodioxol-5-yl)-2-cyano-5-ethylnon-2-enoic acid (PubChem CID 54232446) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-cyano-5-ethylnon-2-enoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-cyano-5-ethylnon-2-enoic acid
PubChem CID54232446
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-cyano-5-ethylnon-2-enoic acid
SMILESCCCCC(CC)CC(=C(C#N)C(=O)O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H23NO4/c1-3-5-6-13(4-2)9-15(16(11-20)19(21)22)14-7-8-17-18(10-14)24-12-23-17/h7-8,10,13H,3-6,9,12H2,1-2H3,(H,21,22)
InChIKeyQKFLWPWFJUYGAP-UHFFFAOYSA-N
XLogP4.38
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.38
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'}

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Related Compounds

N-(2-ethylhexyl)-1,3-benzodioxole-5-carboxamide
CID 2915932
5-ethyl-2-[naphthalen-2-yl(phenyl)methylidene]-3-oxononanenitrile
CID 67281857
3-(1,3-benzodioxol-5-yl)-2-(2-ethylhexoxy)prop-2-enoic acid
CID 139651165
N-(1-aminohexan-2-yl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 119667368
1-(2,3-dihydro-1-benzofuran-5-yl)-3-ethylheptan-1-one
CID 114963747
3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid
CID 81064781
2-ethylhexyl 6-amino-1,3-benzodioxole-5-carboxylate
CID 103543556
1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one
CID 71313695
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-ethylhexyl)-4-oxobutanamide
CID 112759477
2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid
CID 65217974
1-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylheptan-1-one;hydrochloride
CID 165362319
2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile
CID 10542761

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-cyano-5-ethylnon-2-enoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-cyano-5-ethylnon-2-enoic acid (CID 54232446) is 3-(1,3-benzodioxol-5-yl)-2-cyano-5-ethylnon-2-enoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-cyano-5-ethylnon-2-enoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-cyano-5-ethylnon-2-enoic acid is CCCCC(CC)CC(=C(C#N)C(=O)O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-cyano-5-ethylnon-2-enoic acid?
The InChIKey is QKFLWPWFJUYGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-3-5-6-13(4-2)9-15(16(11-20)19(21)22)14-7-8-17-18(10-14)24-12-23-17/h7-8,10,13H,3-6,9,12H2,1-2H3,(H,21,22).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-cyano-5-ethylnon-2-enoic acid?
3-(1,3-benzodioxol-5-yl)-2-cyano-5-ethylnon-2-enoic acid has a molecular weight of 329.40 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-cyano-5-ethylnon-2-enoic acid is sourced from PubChem (CID 54232446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).