[2-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate

C15H18O4 — CID 24795836

IUPAC[2-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate
SMILESC=CC(=O)OC1(CC=C(C)C)C(=O)C=CC=C1OC
InChIInChI=1S/C15H18O4/c1-5-14(17)19-15(10-9-11(2)3)12(16)7-6-8-13(15)18-4/h5-9H,1,10H2,2-4H3
InChIKeyBSICLQDVKKVQPP-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.48
Rot. Bonds5

About [2-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate

[2-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate (PubChem CID 24795836) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is [2-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate.

Molecular Properties

Compound Name[2-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate
PubChem CID24795836
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name[2-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate
SMILESC=CC(=O)OC1(CC=C(C)C)C(=O)C=CC=C1OC
InChIInChI=1S/C15H18O4/c1-5-14(17)19-15(10-9-11(2)3)12(16)7-6-8-13(15)18-4/h5-9H,1,10H2,2-4H3
InChIKeyBSICLQDVKKVQPP-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate with MolForge

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Related Compounds

Butopyronoxyl
CID 10760
Ethyl 2,2-dimethyl-4-oxo-3,4-dihydro-2h-pyran-6-carboxylate
CID 225938
Methyl 3-methoxy-2,8-dioxo-1-oxaspiro[4.5]deca-3,6,9-triene-4-carboxylate
CID 2763379
Aspersclerotiorone A
CID 139590802
Aspersclerotiorone B
CID 139590803
5-[(Z)-1-carboxylatobut-1-enoxy]-6-oxocyclohexa-1,3-diene-1-carboxylate
CID 72200492
2-Acetoxy-3-methoxy-2-methyl-cyclohexadienon
CID 12868274
Methyl 5-methoxy-3,4-dioxocyclohexa-1,5-diene-1-carboxylate
CID 11116956
methyl 2,4-dimethyl-3-oxo-5-[(E)-pent-2-en-2-yl]furan-2-carboxylate
CID 132487777
[(1R)-2-hydroxy-4-methoxy-1,3-dimethyl-6-oxocyclohexa-2,4-dien-1-yl] (2R)-2-methylbutanoate
CID 135038390
(5S,9S)-4-methoxy-9-methyl-1-oxaspiro[4.5]deca-3,7-diene-2,6-dione
CID 135040962
Methyl 9-tert-butyl-3-methoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
CID 10852161

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate?
The IUPAC name of [2-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate (CID 24795836) is [2-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate.
What is the SMILES notation for [2-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate?
The canonical SMILES for [2-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate is C=CC(=O)OC1(CC=C(C)C)C(=O)C=CC=C1OC.
What is the InChIKey of [2-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate?
The InChIKey is BSICLQDVKKVQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-5-14(17)19-15(10-9-11(2)3)12(16)7-6-8-13(15)18-4/h5-9H,1,10H2,2-4H3.
What are the key properties of [2-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate?
[2-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate has a molecular weight of 262.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate is sourced from PubChem (CID 24795836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).