(2E,4E)-6-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)hepta-2,4,6-trienoic acid

C22H28O2 — CID 10041950

IUPAC(2E,4E)-6-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)hepta-2,4,6-trienoic acid
SMILESC=C(/C=C/C=C/C(=O)O)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIInChI=1S/C22H28O2/c1-15(9-7-8-10-20(23)24)18-13-16(21(2,3)4)14-19-17(18)11-12-22(19,5)6/h7-10,13-14H,1,11-12H2,2-6H3,(H,23,24)/b9-7+,10-8+
InChIKeyUHQJHBGTDKDTSP-FIFLTTCUSA-N
MW324.46 g/mol
LogP5.42
Rot. Bonds4

About (2E,4E)-6-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)hepta-2,4,6-trienoic acid

(2E,4E)-6-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)hepta-2,4,6-trienoic acid (PubChem CID 10041950) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is (2E,4E)-6-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E)-6-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)hepta-2,4,6-trienoic acid
PubChem CID10041950
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name(2E,4E)-6-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)hepta-2,4,6-trienoic acid
SMILESC=C(/C=C/C=C/C(=O)O)c1cc(C(C)(C)C)cc2c1CCC2(C)C
InChIInChI=1S/C22H28O2/c1-15(9-7-8-10-20(23)24)18-13-16(21(2,3)4)14-19-17(18)11-12-22(19,5)6/h7-10,13-14H,1,11-12H2,2-6H3,(H,23,24)/b9-7+,10-8+
InChIKeyUHQJHBGTDKDTSP-FIFLTTCUSA-N
XLogP5.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.42
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)-6-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)hepta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E)-6-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)hepta-2,4,6-trienoic acid (CID 10041950) is (2E,4E)-6-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)hepta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E)-6-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)hepta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E)-6-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)hepta-2,4,6-trienoic acid is C=C(/C=C/C=C/C(=O)O)c1cc(C(C)(C)C)cc2c1CCC2(C)C.
What is the InChIKey of (2E,4E)-6-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)hepta-2,4,6-trienoic acid?
The InChIKey is UHQJHBGTDKDTSP-FIFLTTCUSA-N. The full InChI is InChI=1S/C22H28O2/c1-15(9-7-8-10-20(23)24)18-13-16(21(2,3)4)14-19-17(18)11-12-22(19,5)6/h7-10,13-14H,1,11-12H2,2-6H3,(H,23,24)/b9-7+,10-8+.
What are the key properties of (2E,4E)-6-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)hepta-2,4,6-trienoic acid?
(2E,4E)-6-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)hepta-2,4,6-trienoic acid has a molecular weight of 324.46 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)hepta-2,4,6-trienoic acid is sourced from PubChem (CID 10041950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).