(Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid

C13H12O5 — CID 5357561

IUPAC(Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid
SMILESO=C(O)CCC(=O)/C=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C13H12O5/c14-10(4-6-13(15)16)3-1-9-2-5-11-12(7-9)18-8-17-11/h1-3,5,7H,4,6,8H2,(H,15,16)/b3-1-
InChIKeySDPNHPWNIWGYTO-IWQZZHSRSA-N
MW248.23 g/mol
LogP1.86
Rot. Bonds5

About (Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid

(Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid (PubChem CID 5357561) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is (Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid.

Molecular Properties

Compound Name(Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid
PubChem CID5357561
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name(Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid
SMILESO=C(O)CCC(=O)/C=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C13H12O5/c14-10(4-6-13(15)16)3-1-9-2-5-11-12(7-9)18-8-17-11/h1-3,5,7H,4,6,8H2,(H,15,16)/b3-1-
InChIKeySDPNHPWNIWGYTO-IWQZZHSRSA-N
XLogP1.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1E)-1-(1,3-benzodioxol-5-yl)hepta-1,6-dien-3-one
CID 134109702
(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
CID 6433760
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498
6-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexanoic acid
CID 23092236
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethylamino]ethyl]prop-2-enamide;hydrate;hydrochloride
CID 70245016
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
CID 3054389
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544

Frequently Asked Questions

What is the IUPAC name of (Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid?
The IUPAC name of (Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid (CID 5357561) is (Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid.
What is the SMILES notation for (Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid?
The canonical SMILES for (Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid is O=C(O)CCC(=O)/C=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid?
The InChIKey is SDPNHPWNIWGYTO-IWQZZHSRSA-N. The full InChI is InChI=1S/C13H12O5/c14-10(4-6-13(15)16)3-1-9-2-5-11-12(7-9)18-8-17-11/h1-3,5,7H,4,6,8H2,(H,15,16)/b3-1-.
What are the key properties of (Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid?
(Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid has a molecular weight of 248.23 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid is sourced from PubChem (CID 5357561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).