4-(2-methyl-1,3-dioxolan-2-yl)cyclohexa-3,5-diene-1,2-dione

C10H10O4 — CID 11275564

IUPAC4-(2-methyl-1,3-dioxolan-2-yl)cyclohexa-3,5-diene-1,2-dione
SMILESCC1(C2=CC(=O)C(=O)C=C2)OCCO1
InChIInChI=1S/C10H10O4/c1-10(13-4-5-14-10)7-2-3-8(11)9(12)6-7/h2-3,6H,4-5H2,1H3
InChIKeyJWAXLAQEWPMTGT-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.38
Rot. Bonds1

About 4-(2-methyl-1,3-dioxolan-2-yl)cyclohexa-3,5-diene-1,2-dione

4-(2-methyl-1,3-dioxolan-2-yl)cyclohexa-3,5-diene-1,2-dione (PubChem CID 11275564) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 4-(2-methyl-1,3-dioxolan-2-yl)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-(2-methyl-1,3-dioxolan-2-yl)cyclohexa-3,5-diene-1,2-dione
PubChem CID11275564
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name4-(2-methyl-1,3-dioxolan-2-yl)cyclohexa-3,5-diene-1,2-dione
SMILESCC1(C2=CC(=O)C(=O)C=C2)OCCO1
InChIInChI=1S/C10H10O4/c1-10(13-4-5-14-10)7-2-3-8(11)9(12)6-7/h2-3,6H,4-5H2,1H3
InChIKeyJWAXLAQEWPMTGT-UHFFFAOYSA-N
XLogP0.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-dioxolan-2-yl)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-(2-methyl-1,3-dioxolan-2-yl)cyclohexa-3,5-diene-1,2-dione (CID 11275564) is 4-(2-methyl-1,3-dioxolan-2-yl)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-(2-methyl-1,3-dioxolan-2-yl)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-(2-methyl-1,3-dioxolan-2-yl)cyclohexa-3,5-diene-1,2-dione is CC1(C2=CC(=O)C(=O)C=C2)OCCO1.
What is the InChIKey of 4-(2-methyl-1,3-dioxolan-2-yl)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is JWAXLAQEWPMTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-10(13-4-5-14-10)7-2-3-8(11)9(12)6-7/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-(2-methyl-1,3-dioxolan-2-yl)cyclohexa-3,5-diene-1,2-dione?
4-(2-methyl-1,3-dioxolan-2-yl)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 194.19 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-dioxolan-2-yl)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 11275564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).