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

C23H32O4 — CID 118734015

IUPAC2,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(OC)=C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=O
InChIInChI=1S/C23H32O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-19-22(25)21(26-5)15-20(24)23(19)27-6/h9,11,13,15H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+
InChIKeyMJCZYJAPBSHQDW-OUBUNXTGSA-N
MW372.51 g/mol
LogP5.38
Rot. Bonds10

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

2,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 118734015) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID118734015
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name2,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(OC)=C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=O
InChIInChI=1S/C23H32O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-19-22(25)21(26-5)15-20(24)23(19)27-6/h9,11,13,15H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+
InChIKeyMJCZYJAPBSHQDW-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': '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 2,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione (CID 118734015) is 2,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(OC)=C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=O.
What is the InChIKey of 2,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is MJCZYJAPBSHQDW-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)21(26-5)15-20(24)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 2,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione?
2,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-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 2,5-dimethoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 118734015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).