2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione

C30H38O2 — CID 53361119

IUPAC2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione
SMILESCC(C)=CCC/C(C)=C/CC1=C(C/C=C(\C)CCC=C(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H38O2/c1-21(2)11-9-13-23(5)17-19-27-28(20-18-24(6)14-10-12-22(3)4)30(32)26-16-8-7-15-25(26)29(27)31/h7-8,11-12,15-18H,9-10,13-14,19-20H2,1-6H3/b23-17+,24-18+
InChIKeyRFLKWKUSIMPBIK-GJHDBBOXSA-N
MW430.63 g/mol
LogP8.53
Rot. Bonds10

About 2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione

2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione (PubChem CID 53361119) has the molecular formula C30H38O2 and a molecular weight of 430.63 g/mol. Its IUPAC name is 2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione
PubChem CID53361119
Molecular FormulaC30H38O2
Molecular Weight430.63 g/mol
Exact Mass430.29
IUPAC Name2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione
SMILESCC(C)=CCC/C(C)=C/CC1=C(C/C=C(\C)CCC=C(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H38O2/c1-21(2)11-9-13-23(5)17-19-27-28(20-18-24(6)14-10-12-22(3)4)30(32)26-16-8-7-15-25(26)29(27)31/h7-8,11-12,15-18H,9-10,13-14,19-20H2,1-6H3/b23-17+,24-18+
InChIKeyRFLKWKUSIMPBIK-GJHDBBOXSA-N
XLogP8.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3-bis[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
CID 53363554
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-methyl-3-[(2E,6E,10E)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione
CID 90661447
2,6,7-trimethyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalene-1,4-dione
CID 67706161
2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione
CID 13123287
2-[(2E,6E)-3,7-dimethyl-8-phenoxyocta-2,6-dienyl]-3-methylnaphthalene-1,4-dione
CID 177451046
2-[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione
CID 155816692
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-methyl-3-[(E)-3,7,8-trimethylnon-2-enyl]naphthalene-1,4-dione
CID 163971025
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
(2R,3S)-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-2,3-dihydronaphthalene-1,4-dione
CID 6604337

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione?
The IUPAC name of 2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione (CID 53361119) is 2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione.
What is the SMILES notation for 2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione?
The canonical SMILES for 2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione is CC(C)=CCC/C(C)=C/CC1=C(C/C=C(\C)CCC=C(C)C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione?
The InChIKey is RFLKWKUSIMPBIK-GJHDBBOXSA-N. The full InChI is InChI=1S/C30H38O2/c1-21(2)11-9-13-23(5)17-19-27-28(20-18-24(6)14-10-12-22(3)4)30(32)26-16-8-7-15-25(26)29(27)31/h7-8,11-12,15-18H,9-10,13-14,19-20H2,1-6H3/b23-17+,24-18+.
What are the key properties of 2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione?
2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione has a molecular weight of 430.63 g/mol, XLogP of 8.53, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione is sourced from PubChem (CID 53361119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).