2,6-dimethoxy-3,5-bis(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione

C18H24O4 — CID 10590619

IUPAC2,6-dimethoxy-3,5-bis(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(CC=C(C)C)C(=O)C(CC=C(C)C)=C(OC)C1=O
InChIInChI=1S/C18H24O4/c1-11(2)7-9-13-15(19)14(10-8-12(3)4)18(22-6)16(20)17(13)21-5/h7-8H,9-10H2,1-6H3
InChIKeyTWQVDYPZMJRSNS-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.65
Rot. Bonds6

About 2,6-dimethoxy-3,5-bis(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione

2,6-dimethoxy-3,5-bis(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 10590619) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2,6-dimethoxy-3,5-bis(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,6-dimethoxy-3,5-bis(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID10590619
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name2,6-dimethoxy-3,5-bis(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(CC=C(C)C)C(=O)C(CC=C(C)C)=C(OC)C1=O
InChIInChI=1S/C18H24O4/c1-11(2)7-9-13-15(19)14(10-8-12(3)4)18(22-6)16(20)17(13)21-5/h7-8H,9-10H2,1-6H3
InChIKeyTWQVDYPZMJRSNS-UHFFFAOYSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.65
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-3,5-bis(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,6-dimethoxy-3,5-bis(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione (CID 10590619) is 2,6-dimethoxy-3,5-bis(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,6-dimethoxy-3,5-bis(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,6-dimethoxy-3,5-bis(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione is COC1=C(CC=C(C)C)C(=O)C(CC=C(C)C)=C(OC)C1=O.
What is the InChIKey of 2,6-dimethoxy-3,5-bis(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is TWQVDYPZMJRSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-11(2)7-9-13-15(19)14(10-8-12(3)4)18(22-6)16(20)17(13)21-5/h7-8H,9-10H2,1-6H3.
What are the key properties of 2,6-dimethoxy-3,5-bis(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione?
2,6-dimethoxy-3,5-bis(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 304.39 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-3,5-bis(3-methylbut-2-enyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10590619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).