2-methoxy-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione

C10H10O3 — CID 5314861

IUPAC2-methoxy-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione
SMILESC=CCC1=CC(=O)C(OC)=CC1=O
InChIInChI=1S/C10H10O3/c1-3-4-7-5-9(12)10(13-2)6-8(7)11/h3,5-6H,1,4H2,2H3
InChIKeyGAFABXOLDYEEEC-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.17
Rot. Bonds3

About 2-methoxy-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione

2-methoxy-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione (PubChem CID 5314861) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 2-methoxy-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione
PubChem CID5314861
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name2-methoxy-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione
SMILESC=CCC1=CC(=O)C(OC)=CC1=O
InChIInChI=1S/C10H10O3/c1-3-4-7-5-9(12)10(13-2)6-8(7)11/h3,5-6H,1,4H2,2H3
InChIKeyGAFABXOLDYEEEC-UHFFFAOYSA-N
XLogP1.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methoxy-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione (CID 5314861) is 2-methoxy-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methoxy-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methoxy-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione is C=CCC1=CC(=O)C(OC)=CC1=O.
What is the InChIKey of 2-methoxy-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is GAFABXOLDYEEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-3-4-7-5-9(12)10(13-2)6-8(7)11/h3,5-6H,1,4H2,2H3.
What are the key properties of 2-methoxy-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione?
2-methoxy-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 178.19 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 5314861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).