2-methyl-3-[(E)-3,5,5,7,8-pentamethylnon-2-enyl]naphthalene-1,4-dione

C25H34O2 — CID 156727950

IUPAC2-methyl-3-[(E)-3,5,5,7,8-pentamethylnon-2-enyl]naphthalene-1,4-dione
SMILESCC1=C(C/C=C(\C)CC(C)(C)CC(C)C(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H34O2/c1-16(2)18(4)15-25(6,7)14-17(3)12-13-20-19(5)23(26)21-10-8-9-11-22(21)24(20)27/h8-12,16,18H,13-15H2,1-7H3/b17-12+
InChIKeyUOKUMRPZCGMJLV-SFQUDFHCSA-N
MW366.55 g/mol
LogP6.82
Rot. Bonds7

About 2-methyl-3-[(E)-3,5,5,7,8-pentamethylnon-2-enyl]naphthalene-1,4-dione

2-methyl-3-[(E)-3,5,5,7,8-pentamethylnon-2-enyl]naphthalene-1,4-dione (PubChem CID 156727950) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is 2-methyl-3-[(E)-3,5,5,7,8-pentamethylnon-2-enyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-[(E)-3,5,5,7,8-pentamethylnon-2-enyl]naphthalene-1,4-dione
PubChem CID156727950
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Name2-methyl-3-[(E)-3,5,5,7,8-pentamethylnon-2-enyl]naphthalene-1,4-dione
SMILESCC1=C(C/C=C(\C)CC(C)(C)CC(C)C(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H34O2/c1-16(2)18(4)15-25(6,7)14-17(3)12-13-20-19(5)23(26)21-10-8-9-11-22(21)24(20)27/h8-12,16,18H,13-15H2,1-7H3/b17-12+
InChIKeyUOKUMRPZCGMJLV-SFQUDFHCSA-N
XLogP6.82
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 56.82
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)-3,5,5,7,8-pentamethylnon-2-enyl]naphthalene-1,4-dione?
The IUPAC name of 2-methyl-3-[(E)-3,5,5,7,8-pentamethylnon-2-enyl]naphthalene-1,4-dione (CID 156727950) is 2-methyl-3-[(E)-3,5,5,7,8-pentamethylnon-2-enyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-3-[(E)-3,5,5,7,8-pentamethylnon-2-enyl]naphthalene-1,4-dione?
The canonical SMILES for 2-methyl-3-[(E)-3,5,5,7,8-pentamethylnon-2-enyl]naphthalene-1,4-dione is CC1=C(C/C=C(\C)CC(C)(C)CC(C)C(C)C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-[(E)-3,5,5,7,8-pentamethylnon-2-enyl]naphthalene-1,4-dione?
The InChIKey is UOKUMRPZCGMJLV-SFQUDFHCSA-N. The full InChI is InChI=1S/C25H34O2/c1-16(2)18(4)15-25(6,7)14-17(3)12-13-20-19(5)23(26)21-10-8-9-11-22(21)24(20)27/h8-12,16,18H,13-15H2,1-7H3/b17-12+.
What are the key properties of 2-methyl-3-[(E)-3,5,5,7,8-pentamethylnon-2-enyl]naphthalene-1,4-dione?
2-methyl-3-[(E)-3,5,5,7,8-pentamethylnon-2-enyl]naphthalene-1,4-dione has a molecular weight of 366.55 g/mol, XLogP of 6.82, 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)-3,5,5,7,8-pentamethylnon-2-enyl]naphthalene-1,4-dione is sourced from PubChem (CID 156727950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).