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

C15H18O4 — CID 101455814

IUPAC[4-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=CC(OC)=CC1=O
InChIInChI=1S/C15H18O4/c1-5-14(17)19-15(8-6-11(2)3)9-7-12(18-4)10-13(15)16/h5-7,9-10H,1,8H2,2-4H3
InChIKeyNYGDQFSGZPZALQ-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.48
Rot. Bonds5

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

[4-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate (PubChem CID 101455814) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is [4-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate.

Molecular Properties

Compound Name[4-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate
PubChem CID101455814
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name[4-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=CC(OC)=CC1=O
InChIInChI=1S/C15H18O4/c1-5-14(17)19-15(8-6-11(2)3)9-7-12(18-4)10-13(15)16/h5-7,9-10H,1,8H2,2-4H3
InChIKeyNYGDQFSGZPZALQ-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'}

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Related Compounds

(1,2,5-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 12169751
2-Acetoxy-3-methoxy-2-methyl-cyclohexadienon
CID 12868274
Tert-butyl 4-methoxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 15642661
6-Acetoxy-6-methyl-2,4-cyclohexadienone
CID 10583181
1,5-Dimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 12351074
6-Ethyl-6-methylpyran-2,5-dione
CID 18365712
1,2,4-Trimethyl-6-oxocyclohexa-2,4-dien-1-yl acetate
CID 247777
2-Allyl-2-acetoxy-cyclohexadienon
CID 12248392
6-Oxo-1-(propan-2-yl)cyclohexa-2,4-dien-1-yl acetate
CID 71380227
methyl (E)-4-(2,5-dimethyl-3-oxofuran-2-yl)but-2-enoate
CID 100994425
2,6-Diallyl-2-acetoxy-cyclohexadienon
CID 129630025
2,6-Dimethyl-4-n-propyl-2-acetoxy-cyclohexadienon
CID 129647068

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate?
The IUPAC name of [4-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate (CID 101455814) is [4-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate.
What is the SMILES notation for [4-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate?
The canonical SMILES for [4-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=CC(OC)=CC1=O.
What is the InChIKey of [4-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate?
The InChIKey is NYGDQFSGZPZALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-5-14(17)19-15(8-6-11(2)3)9-7-12(18-4)10-13(15)16/h5-7,9-10H,1,8H2,2-4H3.
What are the key properties of [4-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate?
[4-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 [4-methoxy-1-(3-methylbut-2-enyl)-6-oxocyclohexa-2,4-dien-1-yl] prop-2-enoate is sourced from PubChem (CID 101455814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).