2-methyl-3-[(2E,7E)-3,5,5,8,10-pentamethylundeca-2,7-dienyl]naphthalene-1,4-dione

C27H36O2 — CID 144956247

IUPAC2-methyl-3-[(2E,7E)-3,5,5,8,10-pentamethylundeca-2,7-dienyl]naphthalene-1,4-dione
SMILESCC1=C(C/C=C(\C)CC(C)(C)C/C=C(\C)CC(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H36O2/c1-18(2)16-19(3)14-15-27(6,7)17-20(4)12-13-22-21(5)25(28)23-10-8-9-11-24(23)26(22)29/h8-12,14,18H,13,15-17H2,1-7H3/b19-14+,20-12+
InChIKeyNDDDMLYYOXJXNW-PIGBUECTSA-N
MW392.58 g/mol
LogP7.52
Rot. Bonds8

About 2-methyl-3-[(2E,7E)-3,5,5,8,10-pentamethylundeca-2,7-dienyl]naphthalene-1,4-dione

2-methyl-3-[(2E,7E)-3,5,5,8,10-pentamethylundeca-2,7-dienyl]naphthalene-1,4-dione (PubChem CID 144956247) has the molecular formula C27H36O2 and a molecular weight of 392.58 g/mol. Its IUPAC name is 2-methyl-3-[(2E,7E)-3,5,5,8,10-pentamethylundeca-2,7-dienyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-[(2E,7E)-3,5,5,8,10-pentamethylundeca-2,7-dienyl]naphthalene-1,4-dione
PubChem CID144956247
Molecular FormulaC27H36O2
Molecular Weight392.58 g/mol
Exact Mass392.27
IUPAC Name2-methyl-3-[(2E,7E)-3,5,5,8,10-pentamethylundeca-2,7-dienyl]naphthalene-1,4-dione
SMILESCC1=C(C/C=C(\C)CC(C)(C)C/C=C(\C)CC(C)C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H36O2/c1-18(2)16-19(3)14-15-27(6,7)17-20(4)12-13-22-21(5)25(28)23-10-8-9-11-24(23)26(22)29/h8-12,14,18H,13,15-17H2,1-7H3/b19-14+,20-12+
InChIKeyNDDDMLYYOXJXNW-PIGBUECTSA-N
XLogP7.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 57.52
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'}

Analyze 2-methyl-3-[(2E,7E)-3,5,5,8,10-pentamethylundeca-2,7-dienyl]naphthalene-1,4-dione with MolForge

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Related Compounds

2-methyl-3-[(E)-3,5,5,7,8-pentamethylnon-2-enyl]naphthalene-1,4-dione
CID 156727950
2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione;molecular fluorine;hydrofluoride
CID 158951690
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-[(E)-3,7,8-trimethylnon-2-enyl]naphthalene-1,4-dione
CID 163971025
(E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid
CID 12940818
(2E,7E)-3,5,5,8,10-pentamethylundeca-2,7-diene
CID 153404272
2-methyl-3-[(E)-7,11,15-trimethyl-3-(3-methylbutyl)hexadec-2-enyl]naphthalene-1,4-dione
CID 159785526
2-methyl-3-[(2E,6E,10E)-3,11,15-trimethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione
CID 90661447
2-(3-methyl-1,4-dioxonaphthalen-2-yl)acetaldehyde
CID 134866818
2-[(2E,6E)-3,7-dimethyl-8-phenoxyocta-2,6-dienyl]-3-methylnaphthalene-1,4-dione
CID 177451046
2-[(E)-but-2-enyl]-3-methylnaphthalene-1,4-dione
CID 70797928

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(2E,7E)-3,5,5,8,10-pentamethylundeca-2,7-dienyl]naphthalene-1,4-dione?
The IUPAC name of 2-methyl-3-[(2E,7E)-3,5,5,8,10-pentamethylundeca-2,7-dienyl]naphthalene-1,4-dione (CID 144956247) is 2-methyl-3-[(2E,7E)-3,5,5,8,10-pentamethylundeca-2,7-dienyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-3-[(2E,7E)-3,5,5,8,10-pentamethylundeca-2,7-dienyl]naphthalene-1,4-dione?
The canonical SMILES for 2-methyl-3-[(2E,7E)-3,5,5,8,10-pentamethylundeca-2,7-dienyl]naphthalene-1,4-dione is CC1=C(C/C=C(\C)CC(C)(C)C/C=C(\C)CC(C)C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-[(2E,7E)-3,5,5,8,10-pentamethylundeca-2,7-dienyl]naphthalene-1,4-dione?
The InChIKey is NDDDMLYYOXJXNW-PIGBUECTSA-N. The full InChI is InChI=1S/C27H36O2/c1-18(2)16-19(3)14-15-27(6,7)17-20(4)12-13-22-21(5)25(28)23-10-8-9-11-24(23)26(22)29/h8-12,14,18H,13,15-17H2,1-7H3/b19-14+,20-12+.
What are the key properties of 2-methyl-3-[(2E,7E)-3,5,5,8,10-pentamethylundeca-2,7-dienyl]naphthalene-1,4-dione?
2-methyl-3-[(2E,7E)-3,5,5,8,10-pentamethylundeca-2,7-dienyl]naphthalene-1,4-dione has a molecular weight of 392.58 g/mol, XLogP of 7.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2E,7E)-3,5,5,8,10-pentamethylundeca-2,7-dienyl]naphthalene-1,4-dione is sourced from PubChem (CID 144956247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).