(2E,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid

C23H30O2 — CID 5289250

IUPAC(2E,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid
SMILESCC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIInChI=1S/C23H30O2/c1-16(14-21(24)25)8-7-9-17(2)18-10-11-19-20(15-18)23(5,6)13-12-22(19,3)4/h7-11,14-15H,12-13H2,1-6H3,(H,24,25)/b8-7+,16-14+,17-9+
InChIKeyHGGVUZHIUHCATB-OOUGZNGESA-N
MW338.49 g/mol
LogP6.03
Rot. Bonds4

About (2E,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid

(2E,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid (PubChem CID 5289250) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is (2E,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid
PubChem CID5289250
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Name(2E,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid
SMILESCC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIInChI=1S/C23H30O2/c1-16(14-21(24)25)8-7-9-17(2)18-10-11-19-20(15-18)23(5,6)13-12-22(19,3)4/h7-11,14-15H,12-13H2,1-6H3,(H,24,25)/b8-7+,16-14+,17-9+
InChIKeyHGGVUZHIUHCATB-OOUGZNGESA-N
XLogP6.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid (CID 5289250) is (2E,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid is CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O.
What is the InChIKey of (2E,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid?
The InChIKey is HGGVUZHIUHCATB-OOUGZNGESA-N. The full InChI is InChI=1S/C23H30O2/c1-16(14-21(24)25)8-7-9-17(2)18-10-11-19-20(15-18)23(5,6)13-12-22(19,3)4/h7-11,14-15H,12-13H2,1-6H3,(H,24,25)/b8-7+,16-14+,17-9+.
What are the key properties of (2E,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid?
(2E,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid has a molecular weight of 338.49 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-3-methyl-7-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid is sourced from PubChem (CID 5289250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).