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

C22H30O4 — CID 118733913

IUPAC2-hydroxy-5-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=O
InChIInChI=1S/C22H30O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-18-21(24)19(23)14-20(26-5)22(18)25/h8,10,12,14,24H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+
InChIKeyAUDYECRPXIOJSY-JTCWOHKRSA-N
MW358.48 g/mol
LogP5.29
Rot. Bonds9

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

2-hydroxy-5-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 118733913) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 2-hydroxy-5-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-hydroxy-5-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID118733913
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name2-hydroxy-5-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(O)=C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=O
InChIInChI=1S/C22H30O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-18-21(24)19(23)14-20(26-5)22(18)25/h8,10,12,14,24H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+
InChIKeyAUDYECRPXIOJSY-JTCWOHKRSA-N
XLogP5.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.29
H-Bond Donors ≤ 51
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-hydroxy-5-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-hydroxy-5-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione (CID 118733913) is 2-hydroxy-5-methoxy-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-hydroxy-5-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-hydroxy-5-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(O)=C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=O.
What is the InChIKey of 2-hydroxy-5-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is AUDYECRPXIOJSY-JTCWOHKRSA-N. The full InChI is InChI=1S/C22H30O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-18-21(24)19(23)14-20(26-5)22(18)25/h8,10,12,14,24H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+.
What are the key properties of 2-hydroxy-5-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione?
2-hydroxy-5-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 358.48 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-methoxy-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 118733913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).