(2E,4E,6E)-7-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-methylocta-2,4,6-trienoic acid

C24H32O2 — CID 125306901

IUPAC(2E,4E,6E)-7-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-methylocta-2,4,6-trienoic acid
SMILESCC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)C(C)(C)C2(C)C)=C\C(=O)O
InChIInChI=1S/C24H32O2/c1-16(14-21(25)26)10-9-11-17(2)18-12-13-19-20(15-18)23(5,6)24(7,8)22(19,3)4/h9-15H,1-8H3,(H,25,26)/b10-9+,16-14+,17-11+
InChIKeyGVGQZXQAFNUDJB-QOZNPEFCSA-N
MW352.52 g/mol
LogP6.27
Rot. Bonds4

About (2E,4E,6E)-7-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-methylocta-2,4,6-trienoic acid

(2E,4E,6E)-7-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-methylocta-2,4,6-trienoic acid (PubChem CID 125306901) has the molecular formula C24H32O2 and a molecular weight of 352.52 g/mol. Its IUPAC name is (2E,4E,6E)-7-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-methylocta-2,4,6-trienoic acid
PubChem CID125306901
Molecular FormulaC24H32O2
Molecular Weight352.52 g/mol
Exact Mass352.24
IUPAC Name(2E,4E,6E)-7-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-methylocta-2,4,6-trienoic acid
SMILESCC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)C(C)(C)C2(C)C)=C\C(=O)O
InChIInChI=1S/C24H32O2/c1-16(14-21(25)26)10-9-11-17(2)18-12-13-19-20(15-18)23(5,6)24(7,8)22(19,3)4/h9-15H,1-8H3,(H,25,26)/b10-9+,16-14+,17-11+
InChIKeyGVGQZXQAFNUDJB-QOZNPEFCSA-N
XLogP6.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 56.27
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)-7-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-7-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-methylocta-2,4,6-trienoic acid (CID 125306901) is (2E,4E,6E)-7-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-7-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-7-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-methylocta-2,4,6-trienoic acid is CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)C(C)(C)C2(C)C)=C\C(=O)O.
What is the InChIKey of (2E,4E,6E)-7-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-methylocta-2,4,6-trienoic acid?
The InChIKey is GVGQZXQAFNUDJB-QOZNPEFCSA-N. The full InChI is InChI=1S/C24H32O2/c1-16(14-21(25)26)10-9-11-17(2)18-12-13-19-20(15-18)23(5,6)24(7,8)22(19,3)4/h9-15H,1-8H3,(H,25,26)/b10-9+,16-14+,17-11+.
What are the key properties of (2E,4E,6E)-7-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-methylocta-2,4,6-trienoic acid?
(2E,4E,6E)-7-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-methylocta-2,4,6-trienoic acid has a molecular weight of 352.52 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 125306901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).