2-(2-ethyl-1,3-dioxolan-2-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione

C12H14O5 — CID 24976985

IUPAC2-(2-ethyl-1,3-dioxolan-2-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCC1(C2=CC(=O)C=C(OC)C2=O)OCCO1
InChIInChI=1S/C12H14O5/c1-3-12(16-4-5-17-12)9-6-8(13)7-10(15-2)11(9)14/h6-7H,3-5H2,1-2H3
InChIKeyKSEITCBXXSGBHM-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.75
Rot. Bonds3

About 2-(2-ethyl-1,3-dioxolan-2-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione

2-(2-ethyl-1,3-dioxolan-2-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 24976985) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-(2-ethyl-1,3-dioxolan-2-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(2-ethyl-1,3-dioxolan-2-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID24976985
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-(2-ethyl-1,3-dioxolan-2-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCCC1(C2=CC(=O)C=C(OC)C2=O)OCCO1
InChIInChI=1S/C12H14O5/c1-3-12(16-4-5-17-12)9-6-8(13)7-10(15-2)11(9)14/h6-7H,3-5H2,1-2H3
InChIKeyKSEITCBXXSGBHM-UHFFFAOYSA-N
XLogP0.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 2-(2-ethyl-1,3-dioxolan-2-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-1,3-dioxolan-2-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(2-ethyl-1,3-dioxolan-2-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione (CID 24976985) is 2-(2-ethyl-1,3-dioxolan-2-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(2-ethyl-1,3-dioxolan-2-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(2-ethyl-1,3-dioxolan-2-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione is CCC1(C2=CC(=O)C=C(OC)C2=O)OCCO1.
What is the InChIKey of 2-(2-ethyl-1,3-dioxolan-2-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is KSEITCBXXSGBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-3-12(16-4-5-17-12)9-6-8(13)7-10(15-2)11(9)14/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-(2-ethyl-1,3-dioxolan-2-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione?
2-(2-ethyl-1,3-dioxolan-2-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 238.24 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-1,3-dioxolan-2-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 24976985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).