2-[(E)-3,5-dimethyl-4-oxohex-1-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione

C15H18O4 — CID 11357478

IUPAC2-[(E)-3,5-dimethyl-4-oxohex-1-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(/C=C/C(C)C(=O)C(C)C)=CC1=O
InChIInChI=1S/C15H18O4/c1-9(2)15(18)10(3)5-6-11-7-13(17)14(19-4)8-12(11)16/h5-10H,1-4H3/b6-5+
InChIKeyPBESPCXXMLMGOV-AATRIKPKSA-N
MW262.31 g/mol
LogP2.01
Rot. Bonds5

About 2-[(E)-3,5-dimethyl-4-oxohex-1-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione

2-[(E)-3,5-dimethyl-4-oxohex-1-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione (PubChem CID 11357478) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[(E)-3,5-dimethyl-4-oxohex-1-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(E)-3,5-dimethyl-4-oxohex-1-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione
PubChem CID11357478
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name2-[(E)-3,5-dimethyl-4-oxohex-1-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(/C=C/C(C)C(=O)C(C)C)=CC1=O
InChIInChI=1S/C15H18O4/c1-9(2)15(18)10(3)5-6-11-7-13(17)14(19-4)8-12(11)16/h5-10H,1-4H3/b6-5+
InChIKeyPBESPCXXMLMGOV-AATRIKPKSA-N
XLogP2.01
TPSA60.44 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 ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3,5-dimethyl-4-oxohex-1-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(E)-3,5-dimethyl-4-oxohex-1-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione (CID 11357478) is 2-[(E)-3,5-dimethyl-4-oxohex-1-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(E)-3,5-dimethyl-4-oxohex-1-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(E)-3,5-dimethyl-4-oxohex-1-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(/C=C/C(C)C(=O)C(C)C)=CC1=O.
What is the InChIKey of 2-[(E)-3,5-dimethyl-4-oxohex-1-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is PBESPCXXMLMGOV-AATRIKPKSA-N. The full InChI is InChI=1S/C15H18O4/c1-9(2)15(18)10(3)5-6-11-7-13(17)14(19-4)8-12(11)16/h5-10H,1-4H3/b6-5+.
What are the key properties of 2-[(E)-3,5-dimethyl-4-oxohex-1-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione?
2-[(E)-3,5-dimethyl-4-oxohex-1-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 262.31 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3,5-dimethyl-4-oxohex-1-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11357478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).