2-methyl-3-[(2E,6E,10E)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione

C30H38O2 — CID 90661447

IUPAC2-methyl-3-[(2E,6E,10E)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione
SMILESCC(C)=CCC/C(C)=C/CC/C=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H38O2/c1-22(2)14-13-17-23(3)15-9-7-6-8-10-16-24(4)20-21-26-25(5)29(31)27-18-11-12-19-28(27)30(26)32/h6,8,11-12,14-15,18-20H,7,9-10,13,16-17,21H2,1-5H3/b8-6+,23-15+,24-20+
InChIKeyXTXQHUZSFNICKZ-VZCRQKIQSA-N
MW430.63 g/mol
LogP8.53
Rot. Bonds11

About 2-methyl-3-[(2E,6E,10E)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione

2-methyl-3-[(2E,6E,10E)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione (PubChem CID 90661447) has the molecular formula C30H38O2 and a molecular weight of 430.63 g/mol. Its IUPAC name is 2-methyl-3-[(2E,6E,10E)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-[(2E,6E,10E)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione
PubChem CID90661447
Molecular FormulaC30H38O2
Molecular Weight430.63 g/mol
Exact Mass430.29
IUPAC Name2-methyl-3-[(2E,6E,10E)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione
SMILESCC(C)=CCC/C(C)=C/CC/C=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H38O2/c1-22(2)14-13-17-23(3)15-9-7-6-8-10-16-24(4)20-21-26-25(5)29(31)27-18-11-12-19-28(27)30(26)32/h6,8,11-12,14-15,18-20H,7,9-10,13,16-17,21H2,1-5H3/b8-6+,23-15+,24-20+
InChIKeyXTXQHUZSFNICKZ-VZCRQKIQSA-N
XLogP8.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaenyl)naphthalene-1,4-dione
CID 25201329
2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59-pentadecamethylhexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58-pentadecaenyl]naphthalene-1,4-dione
CID 101282289
2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
CID 53363554
2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione
CID 53361119
2,6,7-trimethyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
CID 67706161
2-[(2E,6E)-3,7-dimethyl-8-phenoxyocta-2,6-dienyl]-3-methylnaphthalene-1,4-dione
CID 177451046
2-methoxy-3,6-dimethyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-2,5-diene-1,4-dione
CID 24768886
2-methyl-3-[(E)-3,7,8-trimethylnon-2-enyl]naphthalene-1,4-dione
CID 163971025
2-methyl-3-(3,7,11,15,19,23,27,31-octamethyldotriaconta-6,10,18,22,26,30-hexaenyl)naphthalene-1,4-dione
CID 74413400
2,3-dimethoxy-5-(113C)methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
CID 10596392
2-(3,7-dimethylocta-2,6-dienyl)-5,6-bis(hydroxymethyl)-3-methylcyclohexa-2,5-diene-1,4-dione
CID 58435873
2-[(2Z,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5-hydroxy-6-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 135625501

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2E,6E,10E)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione?
The IUPAC name of 2-methyl-3-[(2E,6E,10E)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione (CID 90661447) is 2-methyl-3-[(2E,6E,10E)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-3-[(2E,6E,10E)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione?
The canonical SMILES for 2-methyl-3-[(2E,6E,10E)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione is CC(C)=CCC/C(C)=C/CC/C=C/CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-[(2E,6E,10E)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione?
The InChIKey is XTXQHUZSFNICKZ-VZCRQKIQSA-N. The full InChI is InChI=1S/C30H38O2/c1-22(2)14-13-17-23(3)15-9-7-6-8-10-16-24(4)20-21-26-25(5)29(31)27-18-11-12-19-28(27)30(26)32/h6,8,11-12,14-15,18-20H,7,9-10,13,16-17,21H2,1-5H3/b8-6+,23-15+,24-20+.
What are the key properties of 2-methyl-3-[(2E,6E,10E)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione?
2-methyl-3-[(2E,6E,10E)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione has a molecular weight of 430.63 g/mol, XLogP of 8.53, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2E,6E,10E)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione is sourced from PubChem (CID 90661447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).