(2E,4E)-3-methyl-6-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]hexa-2,4-dienoic acid

C23H33NO2 — CID 164708300

IUPAC(2E,4E)-3-methyl-6-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]hexa-2,4-dienoic acid
SMILESCC(/C=C/CN(C)c1cc2c(cc1C)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIInChI=1S/C23H33NO2/c1-16(13-21(25)26)9-8-12-24(7)20-15-19-18(14-17(20)2)22(3,4)10-11-23(19,5)6/h8-9,13-15H,10-12H2,1-7H3,(H,25,26)/b9-8+,16-13+
InChIKeyBIVGSWBKTSKGKE-RTIVBGQYSA-N
MW355.52 g/mol
LogP5.37
Rot. Bonds5

About (2E,4E)-3-methyl-6-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]hexa-2,4-dienoic acid

(2E,4E)-3-methyl-6-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]hexa-2,4-dienoic acid (PubChem CID 164708300) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is (2E,4E)-3-methyl-6-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]hexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-3-methyl-6-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]hexa-2,4-dienoic acid
PubChem CID164708300
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name(2E,4E)-3-methyl-6-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]hexa-2,4-dienoic acid
SMILESCC(/C=C/CN(C)c1cc2c(cc1C)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIInChI=1S/C23H33NO2/c1-16(13-21(25)26)9-8-12-24(7)20-15-19-18(14-17(20)2)22(3,4)10-11-23(19,5)6/h8-9,13-15H,10-12H2,1-7H3,(H,25,26)/b9-8+,16-13+
InChIKeyBIVGSWBKTSKGKE-RTIVBGQYSA-N
XLogP5.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid
CID 54131093
(2E,4E)-6-[2-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]-3-methylhexa-2,4-dienoic acid
CID 152758159
(2E,4E)-3-methyl-6-(5,5,8,8-tetramethyl-2,3,6,7-tetrahydro-1H-cyclopenta[b]naphthalen-3-yl)hexa-2,4-dienoic acid
CID 87930580
3-methyl-6-(5,5,8,8-tetramethyl-2,3,6,7-tetrahydro-1H-cyclopenta[b]naphthalen-3-yl)hexa-2,4-dienoic acid
CID 173196874
3-methyl-6-(5,5,8,8-tetramethyl-3,4,6,7-tetrahydroanthracen-1-yl)hexa-2,4-dienoic acid
CID 54490926
(E)-4-(N,2,5-trimethylanilino)but-2-enoic acid
CID 115236953
(E)-4-hydroxy-3-methyl-6-oxo-6-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)hex-2-enoic acid
CID 18939095
(2E,4E)-3-methyl-6-oxo-6-(6,6,9,9-tetramethyl-2,3,7,8-tetrahydrobenzo[g][1,4]benzoxazin-4-yl)hexa-2,4-dienoic acid
CID 87757872
4-(N,2-dimethylanilino)but-2-enoic acid
CID 76940488
(2E,4E,6Z)-8,8,8-trifluoro-7-(3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
CID 86594542
7-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-methylocta-2,4,6-trienoic acid
CID 54366013
3-methyl-5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]penta-2,4-dienoic acid
CID 57075355

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-methyl-6-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]hexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-3-methyl-6-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]hexa-2,4-dienoic acid (CID 164708300) is (2E,4E)-3-methyl-6-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]hexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-3-methyl-6-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]hexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-3-methyl-6-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]hexa-2,4-dienoic acid is CC(/C=C/CN(C)c1cc2c(cc1C)C(C)(C)CCC2(C)C)=C\C(=O)O.
What is the InChIKey of (2E,4E)-3-methyl-6-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]hexa-2,4-dienoic acid?
The InChIKey is BIVGSWBKTSKGKE-RTIVBGQYSA-N. The full InChI is InChI=1S/C23H33NO2/c1-16(13-21(25)26)9-8-12-24(7)20-15-19-18(14-17(20)2)22(3,4)10-11-23(19,5)6/h8-9,13-15H,10-12H2,1-7H3,(H,25,26)/b9-8+,16-13+.
What are the key properties of (2E,4E)-3-methyl-6-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]hexa-2,4-dienoic acid?
(2E,4E)-3-methyl-6-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]hexa-2,4-dienoic acid has a molecular weight of 355.52 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-methyl-6-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]hexa-2,4-dienoic acid is sourced from PubChem (CID 164708300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).