7-(6,8-ditert-butyl-2H-chromen-3-yl)-3-methylocta-2,4,6-trienoic acid

C26H34O3 — CID 173311581

IUPAC7-(6,8-ditert-butyl-2H-chromen-3-yl)-3-methylocta-2,4,6-trienoic acid
SMILESCC(C=CC=C(C)C1=Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2OC1)=CC(=O)O
InChIInChI=1S/C26H34O3/c1-17(12-23(27)28)10-9-11-18(2)20-13-19-14-21(25(3,4)5)15-22(26(6,7)8)24(19)29-16-20/h9-15H,16H2,1-8H3,(H,27,28)
InChIKeyYNUDSTDDPIGLBU-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.59
Rot. Bonds4

About 7-(6,8-ditert-butyl-2H-chromen-3-yl)-3-methylocta-2,4,6-trienoic acid

7-(6,8-ditert-butyl-2H-chromen-3-yl)-3-methylocta-2,4,6-trienoic acid (PubChem CID 173311581) has the molecular formula C26H34O3 and a molecular weight of 394.56 g/mol. Its IUPAC name is 7-(6,8-ditert-butyl-2H-chromen-3-yl)-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name7-(6,8-ditert-butyl-2H-chromen-3-yl)-3-methylocta-2,4,6-trienoic acid
PubChem CID173311581
Molecular FormulaC26H34O3
Molecular Weight394.56 g/mol
Exact Mass394.25
IUPAC Name7-(6,8-ditert-butyl-2H-chromen-3-yl)-3-methylocta-2,4,6-trienoic acid
SMILESCC(C=CC=C(C)C1=Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2OC1)=CC(=O)O
InChIInChI=1S/C26H34O3/c1-17(12-23(27)28)10-9-11-18(2)20-13-19-14-21(25(3,4)5)15-22(26(6,7)8)24(19)29-16-20/h9-15H,16H2,1-8H3,(H,27,28)
InChIKeyYNUDSTDDPIGLBU-UHFFFAOYSA-N
XLogP6.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.59
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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Frequently Asked Questions

What is the IUPAC name of 7-(6,8-ditert-butyl-2H-chromen-3-yl)-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of 7-(6,8-ditert-butyl-2H-chromen-3-yl)-3-methylocta-2,4,6-trienoic acid (CID 173311581) is 7-(6,8-ditert-butyl-2H-chromen-3-yl)-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for 7-(6,8-ditert-butyl-2H-chromen-3-yl)-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for 7-(6,8-ditert-butyl-2H-chromen-3-yl)-3-methylocta-2,4,6-trienoic acid is CC(C=CC=C(C)C1=Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2OC1)=CC(=O)O.
What is the InChIKey of 7-(6,8-ditert-butyl-2H-chromen-3-yl)-3-methylocta-2,4,6-trienoic acid?
The InChIKey is YNUDSTDDPIGLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O3/c1-17(12-23(27)28)10-9-11-18(2)20-13-19-14-21(25(3,4)5)15-22(26(6,7)8)24(19)29-16-20/h9-15H,16H2,1-8H3,(H,27,28).
What are the key properties of 7-(6,8-ditert-butyl-2H-chromen-3-yl)-3-methylocta-2,4,6-trienoic acid?
7-(6,8-ditert-butyl-2H-chromen-3-yl)-3-methylocta-2,4,6-trienoic acid has a molecular weight of 394.56 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6,8-ditert-butyl-2H-chromen-3-yl)-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 173311581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).