6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,5-dione

C22H30O4 — CID 5318374

IUPAC6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,5-dione
SMILESCC(C)=CCC/C(C)=C/CC1(C)C(=O)C2=C(OC(C)CC2=O)C(C)=C1O
InChIInChI=1S/C22H30O4/c1-13(2)8-7-9-14(3)10-11-22(6)20(24)16(5)19-18(21(22)25)17(23)12-15(4)26-19/h8,10,15,24H,7,9,11-12H2,1-6H3/b14-10+
InChIKeyLWEFOZBLOWOQDX-GXDHUFHOSA-N
MW358.48 g/mol
LogP5.12
Rot. Bonds5

About 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,5-dione

6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,5-dione (PubChem CID 5318374) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,5-dione.

Molecular Properties

Compound Name6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,5-dione
PubChem CID5318374
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,5-dione
SMILESCC(C)=CCC/C(C)=C/CC1(C)C(=O)C2=C(OC(C)CC2=O)C(C)=C1O
InChIInChI=1S/C22H30O4/c1-13(2)8-7-9-14(3)10-11-22(6)20(24)16(5)19-18(21(22)25)17(23)12-15(4)26-19/h8,10,15,24H,7,9,11-12H2,1-6H3/b14-10+
InChIKeyLWEFOZBLOWOQDX-GXDHUFHOSA-N
XLogP5.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.48
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,5-dione?
The IUPAC name of 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,5-dione (CID 5318374) is 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,5-dione.
What is the SMILES notation for 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,5-dione?
The canonical SMILES for 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,5-dione is CC(C)=CCC/C(C)=C/CC1(C)C(=O)C2=C(OC(C)CC2=O)C(C)=C1O.
What is the InChIKey of 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,5-dione?
The InChIKey is LWEFOZBLOWOQDX-GXDHUFHOSA-N. The full InChI is InChI=1S/C22H30O4/c1-13(2)8-7-9-14(3)10-11-22(6)20(24)16(5)19-18(21(22)25)17(23)12-15(4)26-19/h8,10,15,24H,7,9,11-12H2,1-6H3/b14-10+.
What are the key properties of 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,5-dione?
6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,5-dione has a molecular weight of 358.48 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-3,7-dimethylocta-2,6-dienyl]-7-hydroxy-2,6,8-trimethyl-2,3-dihydrochromene-4,5-dione is sourced from PubChem (CID 5318374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).