methyl 5-(7-ethylanthracen-2-yl)-5-methylhexanoate

C24H28O2 — CID 56615123

IUPACmethyl 5-(7-ethylanthracen-2-yl)-5-methylhexanoate
SMILESCCc1ccc2cc3ccc(C(C)(C)CCCC(=O)OC)cc3cc2c1
InChIInChI=1S/C24H28O2/c1-5-17-8-9-18-14-19-10-11-22(16-21(19)15-20(18)13-17)24(2,3)12-6-7-23(25)26-4/h8-11,13-16H,5-7,12H2,1-4H3
InChIKeyOSXPGWVKNRGYAW-UHFFFAOYSA-N
MW348.49 g/mol
LogP6.18
Rot. Bonds6

About methyl 5-(7-ethylanthracen-2-yl)-5-methylhexanoate

methyl 5-(7-ethylanthracen-2-yl)-5-methylhexanoate (PubChem CID 56615123) has the molecular formula C24H28O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is methyl 5-(7-ethylanthracen-2-yl)-5-methylhexanoate.

Molecular Properties

Compound Namemethyl 5-(7-ethylanthracen-2-yl)-5-methylhexanoate
PubChem CID56615123
Molecular FormulaC24H28O2
Molecular Weight348.49 g/mol
Exact Mass348.21
IUPAC Namemethyl 5-(7-ethylanthracen-2-yl)-5-methylhexanoate
SMILESCCc1ccc2cc3ccc(C(C)(C)CCCC(=O)OC)cc3cc2c1
InChIInChI=1S/C24H28O2/c1-5-17-8-9-18-14-19-10-11-22(16-21(19)15-20(18)13-17)24(2,3)12-6-7-23(25)26-4/h8-11,13-16H,5-7,12H2,1-4H3
InChIKeyOSXPGWVKNRGYAW-UHFFFAOYSA-N
XLogP6.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 56.18
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-(7-ethylanthracen-2-yl)-5-methylhexanoate?
The IUPAC name of methyl 5-(7-ethylanthracen-2-yl)-5-methylhexanoate (CID 56615123) is methyl 5-(7-ethylanthracen-2-yl)-5-methylhexanoate.
What is the SMILES notation for methyl 5-(7-ethylanthracen-2-yl)-5-methylhexanoate?
The canonical SMILES for methyl 5-(7-ethylanthracen-2-yl)-5-methylhexanoate is CCc1ccc2cc3ccc(C(C)(C)CCCC(=O)OC)cc3cc2c1.
What is the InChIKey of methyl 5-(7-ethylanthracen-2-yl)-5-methylhexanoate?
The InChIKey is OSXPGWVKNRGYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O2/c1-5-17-8-9-18-14-19-10-11-22(16-21(19)15-20(18)13-17)24(2,3)12-6-7-23(25)26-4/h8-11,13-16H,5-7,12H2,1-4H3.
What are the key properties of methyl 5-(7-ethylanthracen-2-yl)-5-methylhexanoate?
methyl 5-(7-ethylanthracen-2-yl)-5-methylhexanoate has a molecular weight of 348.49 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(7-ethylanthracen-2-yl)-5-methylhexanoate is sourced from PubChem (CID 56615123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).