(2Z)-1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione

C16H16O5 — CID 67802398

IUPAC(2Z)-1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione
SMILESCCO/C=C(\C(=O)c1ccc2c(c1)OCO2)C(=O)C1CC1
InChIInChI=1S/C16H16O5/c1-2-19-8-12(15(17)10-3-4-10)16(18)11-5-6-13-14(7-11)21-9-20-13/h5-8,10H,2-4,9H2,1H3/b12-8-
InChIKeyZPRZKRNSRHMPNU-WQLSENKSSA-N
MW288.30 g/mol
LogP2.50
Rot. Bonds6

About (2Z)-1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione

(2Z)-1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione (PubChem CID 67802398) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is (2Z)-1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione.

Molecular Properties

Compound Name(2Z)-1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione
PubChem CID67802398
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name(2Z)-1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione
SMILESCCO/C=C(\C(=O)c1ccc2c(c1)OCO2)C(=O)C1CC1
InChIInChI=1S/C16H16O5/c1-2-19-8-12(15(17)10-3-4-10)16(18)11-5-6-13-14(7-11)21-9-20-13/h5-8,10H,2-4,9H2,1H3/b12-8-
InChIKeyZPRZKRNSRHMPNU-WQLSENKSSA-N
XLogP2.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2Z)-1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione with MolForge

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Related Compounds

[4-[2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate
CID 154290706
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
5-[(E)-pent-2-en-3-yl]-1,3-benzodioxole
CID 95366716
methyl (Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(4-methoxyphenyl)prop-2-enoate
CID 102471158
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812
2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride
CID 11052984
1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methanone
CID 43338385
2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-oxoacetamide
CID 82116103
(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxyprop-2-en-1-one
CID 55227045
[(E)-4-(1,3-benzodioxol-5-yl)-4-oxobut-2-en-2-yl] acetate
CID 15399367
ethyl 4-[1,3-benzodioxole-5-carbonyl(methyl)amino]piperidine-1-carboxylate
CID 110866788
ethyl (Z)-3-(1,3-benzodioxol-5-yl)-2-benzoylprop-2-enoate
CID 6172846

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione?
The IUPAC name of (2Z)-1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione (CID 67802398) is (2Z)-1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione.
What is the SMILES notation for (2Z)-1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione?
The canonical SMILES for (2Z)-1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione is CCO/C=C(\C(=O)c1ccc2c(c1)OCO2)C(=O)C1CC1.
What is the InChIKey of (2Z)-1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione?
The InChIKey is ZPRZKRNSRHMPNU-WQLSENKSSA-N. The full InChI is InChI=1S/C16H16O5/c1-2-19-8-12(15(17)10-3-4-10)16(18)11-5-6-13-14(7-11)21-9-20-13/h5-8,10H,2-4,9H2,1H3/b12-8-.
What are the key properties of (2Z)-1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione?
(2Z)-1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione has a molecular weight of 288.30 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-(1,3-benzodioxol-5-yl)-3-cyclopropyl-2-(ethoxymethylidene)propane-1,3-dione is sourced from PubChem (CID 67802398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).