2-methoxy-3-prop-2-enylcyclohexa-2,5-diene-1,4-dione

C10H10O3 — CID 11137685

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

About 2-methoxy-3-prop-2-enylcyclohexa-2,5-diene-1,4-dione

2-methoxy-3-prop-2-enylcyclohexa-2,5-diene-1,4-dione (PubChem CID 11137685) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 2-methoxy-3-prop-2-enylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methoxy-3-prop-2-enylcyclohexa-2,5-diene-1,4-dione
PubChem CID11137685
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name2-methoxy-3-prop-2-enylcyclohexa-2,5-diene-1,4-dione
SMILESC=CCC1=C(OC)C(=O)C=CC1=O
InChIInChI=1S/C10H10O3/c1-3-4-7-8(11)5-6-9(12)10(7)13-2/h3,5-6H,1,4H2,2H3
InChIKeyADUQRENJDNQMKK-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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Related Compounds

2-methoxy-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione
CID 5314861
3-methoxy-6-methyl-2-prop-2-enylcyclohex-2-en-1-one
CID 86166631
3-methyl-4-prop-2-enylfuran-2,5-dione
CID 22562792
1,3-dimethoxy-2-prop-2-enylbenzene
CID 3014232
4-prop-2-enylinden-1-one
CID 140984036
(4Z)-4-(3-methoxy-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,3-dimethylcyclohexa-2,5-dien-1-one
CID 20652733
2-methoxy-6-prop-2-enylcyclohexa-2,5-diene-1,4-dione
CID 5001295
2,4-dibromo-1,5-dimethoxy-3-prop-2-enylbenzene
CID 46910681
3-benzyl-5-(3,4-dimethoxyphenyl)-4-prop-2-enyl-1,3-oxazol-2-one
CID 102591114
2,3-dimethyl-4-prop-2-enyl-2H-furan-5-one
CID 14200711
2-ethyl-5-prop-2-enylcyclohexa-2,5-diene-1,4-dione
CID 90362391
4-methoxy-2-prop-2-enyl-1,3-thiazole
CID 66716459

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-prop-2-enylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methoxy-3-prop-2-enylcyclohexa-2,5-diene-1,4-dione (CID 11137685) is 2-methoxy-3-prop-2-enylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methoxy-3-prop-2-enylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methoxy-3-prop-2-enylcyclohexa-2,5-diene-1,4-dione is C=CCC1=C(OC)C(=O)C=CC1=O.
What is the InChIKey of 2-methoxy-3-prop-2-enylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is ADUQRENJDNQMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-3-4-7-8(11)5-6-9(12)10(7)13-2/h3,5-6H,1,4H2,2H3.
What are the key properties of 2-methoxy-3-prop-2-enylcyclohexa-2,5-diene-1,4-dione?
2-methoxy-3-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-3-prop-2-enylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11137685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).