2-[(E)-3,7-dimethyloct-2-enyl]-6,7-dimethoxy-3-methylnaphthalene-1,4-dione

C23H30O4 — CID 66728253

IUPAC2-[(E)-3,7-dimethyloct-2-enyl]-6,7-dimethoxy-3-methylnaphthalene-1,4-dione
SMILESCOc1cc2c(cc1OC)C(=O)C(C/C=C(\C)CCCC(C)C)=C(C)C2=O
InChIInChI=1S/C23H30O4/c1-14(2)8-7-9-15(3)10-11-17-16(4)22(24)18-12-20(26-5)21(27-6)13-19(18)23(17)25/h10,12-14H,7-9,11H2,1-6H3/b15-10+
InChIKeyCTMGTOSGYIEFON-XNTDXEJSSA-N
MW370.49 g/mol
LogP5.56
Rot. Bonds8

About 2-[(E)-3,7-dimethyloct-2-enyl]-6,7-dimethoxy-3-methylnaphthalene-1,4-dione

2-[(E)-3,7-dimethyloct-2-enyl]-6,7-dimethoxy-3-methylnaphthalene-1,4-dione (PubChem CID 66728253) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-[(E)-3,7-dimethyloct-2-enyl]-6,7-dimethoxy-3-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(E)-3,7-dimethyloct-2-enyl]-6,7-dimethoxy-3-methylnaphthalene-1,4-dione
PubChem CID66728253
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name2-[(E)-3,7-dimethyloct-2-enyl]-6,7-dimethoxy-3-methylnaphthalene-1,4-dione
SMILESCOc1cc2c(cc1OC)C(=O)C(C/C=C(\C)CCCC(C)C)=C(C)C2=O
InChIInChI=1S/C23H30O4/c1-14(2)8-7-9-15(3)10-11-17-16(4)22(24)18-12-20(26-5)21(27-6)13-19(18)23(17)25/h10,12-14H,7-9,11H2,1-6H3/b15-10+
InChIKeyCTMGTOSGYIEFON-XNTDXEJSSA-N
XLogP5.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(E)-3,7-dimethyloct-2-enyl]-6,7-dimethoxy-3-methylnaphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3,7-dimethyloct-2-enyl]-6,7-dimethoxy-3-methylnaphthalene-1,4-dione?
The IUPAC name of 2-[(E)-3,7-dimethyloct-2-enyl]-6,7-dimethoxy-3-methylnaphthalene-1,4-dione (CID 66728253) is 2-[(E)-3,7-dimethyloct-2-enyl]-6,7-dimethoxy-3-methylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[(E)-3,7-dimethyloct-2-enyl]-6,7-dimethoxy-3-methylnaphthalene-1,4-dione?
The canonical SMILES for 2-[(E)-3,7-dimethyloct-2-enyl]-6,7-dimethoxy-3-methylnaphthalene-1,4-dione is COc1cc2c(cc1OC)C(=O)C(C/C=C(\C)CCCC(C)C)=C(C)C2=O.
What is the InChIKey of 2-[(E)-3,7-dimethyloct-2-enyl]-6,7-dimethoxy-3-methylnaphthalene-1,4-dione?
The InChIKey is CTMGTOSGYIEFON-XNTDXEJSSA-N. The full InChI is InChI=1S/C23H30O4/c1-14(2)8-7-9-15(3)10-11-17-16(4)22(24)18-12-20(26-5)21(27-6)13-19(18)23(17)25/h10,12-14H,7-9,11H2,1-6H3/b15-10+.
What are the key properties of 2-[(E)-3,7-dimethyloct-2-enyl]-6,7-dimethoxy-3-methylnaphthalene-1,4-dione?
2-[(E)-3,7-dimethyloct-2-enyl]-6,7-dimethoxy-3-methylnaphthalene-1,4-dione has a molecular weight of 370.49 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3,7-dimethyloct-2-enyl]-6,7-dimethoxy-3-methylnaphthalene-1,4-dione is sourced from PubChem (CID 66728253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).