4,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-3,5-diene-1,2-dione

C23H32O4 — CID 118734026

IUPAC4,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-3,5-diene-1,2-dione
SMILESCOC1=CC(=O)C(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C1OC
InChIInChI=1S/C23H32O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-19-22(25)20(24)15-21(26-5)23(19)27-6/h9,11,13,15H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+
InChIKeyFCOJGSRVKDNHCF-OUBUNXTGSA-N
MW372.51 g/mol
LogP5.38
Rot. Bonds10

About 4,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-3,5-diene-1,2-dione

4,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-3,5-diene-1,2-dione (PubChem CID 118734026) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 4,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-3,5-diene-1,2-dione
PubChem CID118734026
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name4,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-3,5-diene-1,2-dione
SMILESCOC1=CC(=O)C(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C1OC
InChIInChI=1S/C23H32O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-19-22(25)20(24)15-21(26-5)23(19)27-6/h9,11,13,15H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+
InChIKeyFCOJGSRVKDNHCF-OUBUNXTGSA-N
XLogP5.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-3,5-diene-1,2-dione (CID 118734026) is 4,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-3,5-diene-1,2-dione is COC1=CC(=O)C(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C1OC.
What is the InChIKey of 4,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-3,5-diene-1,2-dione?
The InChIKey is FCOJGSRVKDNHCF-OUBUNXTGSA-N. The full InChI is InChI=1S/C23H32O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-19-22(25)20(24)15-21(26-5)23(19)27-6/h9,11,13,15H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+.
What are the key properties of 4,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-3,5-diene-1,2-dione?
4,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-3,5-diene-1,2-dione has a molecular weight of 372.51 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 118734026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).