2-methyl-3-[(E)-3,7,8-trimethylnon-2-enyl]naphthalene-1,4-dione

C23H30O2 — CID 163971025

IUPAC2-methyl-3-[(E)-3,7,8-trimethylnon-2-enyl]naphthalene-1,4-dione
SMILESCC1=C(C/C=C(\C)CCCC(C)C(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H30O2/c1-15(2)17(4)10-8-9-16(3)13-14-19-18(5)22(24)20-11-6-7-12-21(20)23(19)25/h6-7,11-13,15,17H,8-10,14H2,1-5H3/b16-13+
InChIKeySPZQGWFLMDIYEZ-DTQAZKPQSA-N
MW338.49 g/mol
LogP6.18
Rot. Bonds7

About 2-methyl-3-[(E)-3,7,8-trimethylnon-2-enyl]naphthalene-1,4-dione

2-methyl-3-[(E)-3,7,8-trimethylnon-2-enyl]naphthalene-1,4-dione (PubChem CID 163971025) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is 2-methyl-3-[(E)-3,7,8-trimethylnon-2-enyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-[(E)-3,7,8-trimethylnon-2-enyl]naphthalene-1,4-dione
PubChem CID163971025
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Name2-methyl-3-[(E)-3,7,8-trimethylnon-2-enyl]naphthalene-1,4-dione
SMILESCC1=C(C/C=C(\C)CCCC(C)C(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H30O2/c1-15(2)17(4)10-8-9-16(3)13-14-19-18(5)22(24)20-11-6-7-12-21(20)23(19)25/h6-7,11-13,15,17H,8-10,14H2,1-5H3/b16-13+
InChIKeySPZQGWFLMDIYEZ-DTQAZKPQSA-N
XLogP6.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(E)-3,7,8-trimethylnon-2-enyl]naphthalene-1,4-dione?
The IUPAC name of 2-methyl-3-[(E)-3,7,8-trimethylnon-2-enyl]naphthalene-1,4-dione (CID 163971025) is 2-methyl-3-[(E)-3,7,8-trimethylnon-2-enyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-3-[(E)-3,7,8-trimethylnon-2-enyl]naphthalene-1,4-dione?
The canonical SMILES for 2-methyl-3-[(E)-3,7,8-trimethylnon-2-enyl]naphthalene-1,4-dione is CC1=C(C/C=C(\C)CCCC(C)C(C)C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-[(E)-3,7,8-trimethylnon-2-enyl]naphthalene-1,4-dione?
The InChIKey is SPZQGWFLMDIYEZ-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H30O2/c1-15(2)17(4)10-8-9-16(3)13-14-19-18(5)22(24)20-11-6-7-12-21(20)23(19)25/h6-7,11-13,15,17H,8-10,14H2,1-5H3/b16-13+.
What are the key properties of 2-methyl-3-[(E)-3,7,8-trimethylnon-2-enyl]naphthalene-1,4-dione?
2-methyl-3-[(E)-3,7,8-trimethylnon-2-enyl]naphthalene-1,4-dione has a molecular weight of 338.49 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(E)-3,7,8-trimethylnon-2-enyl]naphthalene-1,4-dione is sourced from PubChem (CID 163971025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).