methyl 5-(6-tert-butylanthracen-2-yl)-5-methylhexanoate

C26H32O2 — CID 56627432

IUPACmethyl 5-(6-tert-butylanthracen-2-yl)-5-methylhexanoate
SMILESCOC(=O)CCCC(C)(C)c1ccc2cc3cc(C(C)(C)C)ccc3cc2c1
InChIInChI=1S/C26H32O2/c1-25(2,3)22-11-9-18-15-21-17-23(12-10-19(21)14-20(18)16-22)26(4,5)13-7-8-24(27)28-6/h9-12,14-17H,7-8,13H2,1-6H3
InChIKeyRTSXRZCUBCBGHO-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.91
Rot. Bonds5

About methyl 5-(6-tert-butylanthracen-2-yl)-5-methylhexanoate

methyl 5-(6-tert-butylanthracen-2-yl)-5-methylhexanoate (PubChem CID 56627432) has the molecular formula C26H32O2 and a molecular weight of 376.54 g/mol. Its IUPAC name is methyl 5-(6-tert-butylanthracen-2-yl)-5-methylhexanoate.

Molecular Properties

Compound Namemethyl 5-(6-tert-butylanthracen-2-yl)-5-methylhexanoate
PubChem CID56627432
Molecular FormulaC26H32O2
Molecular Weight376.54 g/mol
Exact Mass376.24
IUPAC Namemethyl 5-(6-tert-butylanthracen-2-yl)-5-methylhexanoate
SMILESCOC(=O)CCCC(C)(C)c1ccc2cc3cc(C(C)(C)C)ccc3cc2c1
InChIInChI=1S/C26H32O2/c1-25(2,3)22-11-9-18-15-21-17-23(12-10-19(21)14-20(18)16-22)26(4,5)13-7-8-24(27)28-6/h9-12,14-17H,7-8,13H2,1-6H3
InChIKeyRTSXRZCUBCBGHO-UHFFFAOYSA-N
XLogP6.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(6-tert-butylanthracen-2-yl)-5-methylhexanoate?
The IUPAC name of methyl 5-(6-tert-butylanthracen-2-yl)-5-methylhexanoate (CID 56627432) is methyl 5-(6-tert-butylanthracen-2-yl)-5-methylhexanoate.
What is the SMILES notation for methyl 5-(6-tert-butylanthracen-2-yl)-5-methylhexanoate?
The canonical SMILES for methyl 5-(6-tert-butylanthracen-2-yl)-5-methylhexanoate is COC(=O)CCCC(C)(C)c1ccc2cc3cc(C(C)(C)C)ccc3cc2c1.
What is the InChIKey of methyl 5-(6-tert-butylanthracen-2-yl)-5-methylhexanoate?
The InChIKey is RTSXRZCUBCBGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O2/c1-25(2,3)22-11-9-18-15-21-17-23(12-10-19(21)14-20(18)16-22)26(4,5)13-7-8-24(27)28-6/h9-12,14-17H,7-8,13H2,1-6H3.
What are the key properties of methyl 5-(6-tert-butylanthracen-2-yl)-5-methylhexanoate?
methyl 5-(6-tert-butylanthracen-2-yl)-5-methylhexanoate has a molecular weight of 376.54 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(6-tert-butylanthracen-2-yl)-5-methylhexanoate is sourced from PubChem (CID 56627432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).