6-[(3Z)-cyclooct-3-en-1-yl]-6-methoxy-4,5-dihydro-3aH-phenalene-1,2,3-trione

C22H24O4 — CID 137420423

IUPAC6-[(3Z)-cyclooct-3-en-1-yl]-6-methoxy-4,5-dihydro-3aH-phenalene-1,2,3-trione
SMILESCOC1(C2C/C=C\CCCC2)CCC2C(=O)C(=O)C(=O)c3cccc1c32
InChIInChI=1S/C22H24O4/c1-26-22(14-8-5-3-2-4-6-9-14)13-12-16-18-15(10-7-11-17(18)22)19(23)21(25)20(16)24/h3,5,7,10-11,14,16H,2,4,6,8-9,12-13H2,1H3/b5-3-
InChIKeyZQDPXNQPXKPGRY-HYXAFXHYSA-N
MW352.43 g/mol
LogP3.88
Rot. Bonds2

About 6-[(3Z)-cyclooct-3-en-1-yl]-6-methoxy-4,5-dihydro-3aH-phenalene-1,2,3-trione

6-[(3Z)-cyclooct-3-en-1-yl]-6-methoxy-4,5-dihydro-3aH-phenalene-1,2,3-trione (PubChem CID 137420423) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is 6-[(3Z)-cyclooct-3-en-1-yl]-6-methoxy-4,5-dihydro-3aH-phenalene-1,2,3-trione.

Molecular Properties

Compound Name6-[(3Z)-cyclooct-3-en-1-yl]-6-methoxy-4,5-dihydro-3aH-phenalene-1,2,3-trione
PubChem CID137420423
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name6-[(3Z)-cyclooct-3-en-1-yl]-6-methoxy-4,5-dihydro-3aH-phenalene-1,2,3-trione
SMILESCOC1(C2C/C=C\CCCC2)CCC2C(=O)C(=O)C(=O)c3cccc1c32
InChIInChI=1S/C22H24O4/c1-26-22(14-8-5-3-2-4-6-9-14)13-12-16-18-15(10-7-11-17(18)22)19(23)21(25)20(16)24/h3,5,7,10-11,14,16H,2,4,6,8-9,12-13H2,1H3/b5-3-
InChIKeyZQDPXNQPXKPGRY-HYXAFXHYSA-N
XLogP3.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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 6-[(3Z)-cyclooct-3-en-1-yl]-6-methoxy-4,5-dihydro-3aH-phenalene-1,2,3-trione?
The IUPAC name of 6-[(3Z)-cyclooct-3-en-1-yl]-6-methoxy-4,5-dihydro-3aH-phenalene-1,2,3-trione (CID 137420423) is 6-[(3Z)-cyclooct-3-en-1-yl]-6-methoxy-4,5-dihydro-3aH-phenalene-1,2,3-trione.
What is the SMILES notation for 6-[(3Z)-cyclooct-3-en-1-yl]-6-methoxy-4,5-dihydro-3aH-phenalene-1,2,3-trione?
The canonical SMILES for 6-[(3Z)-cyclooct-3-en-1-yl]-6-methoxy-4,5-dihydro-3aH-phenalene-1,2,3-trione is COC1(C2C/C=C\CCCC2)CCC2C(=O)C(=O)C(=O)c3cccc1c32.
What is the InChIKey of 6-[(3Z)-cyclooct-3-en-1-yl]-6-methoxy-4,5-dihydro-3aH-phenalene-1,2,3-trione?
The InChIKey is ZQDPXNQPXKPGRY-HYXAFXHYSA-N. The full InChI is InChI=1S/C22H24O4/c1-26-22(14-8-5-3-2-4-6-9-14)13-12-16-18-15(10-7-11-17(18)22)19(23)21(25)20(16)24/h3,5,7,10-11,14,16H,2,4,6,8-9,12-13H2,1H3/b5-3-.
What are the key properties of 6-[(3Z)-cyclooct-3-en-1-yl]-6-methoxy-4,5-dihydro-3aH-phenalene-1,2,3-trione?
6-[(3Z)-cyclooct-3-en-1-yl]-6-methoxy-4,5-dihydro-3aH-phenalene-1,2,3-trione has a molecular weight of 352.43 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3Z)-cyclooct-3-en-1-yl]-6-methoxy-4,5-dihydro-3aH-phenalene-1,2,3-trione is sourced from PubChem (CID 137420423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).