6-anthracen-9-ylhexyl 2,2-dimethylbutanoate

C26H32O2 — CID 123366301

IUPAC6-anthracen-9-ylhexyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCCCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H32O2/c1-4-26(2,3)25(27)28-18-12-6-5-7-17-24-22-15-10-8-13-20(22)19-21-14-9-11-16-23(21)24/h8-11,13-16,19H,4-7,12,17-18H2,1-3H3
InChIKeyNHXWCWOPOZRMOL-UHFFFAOYSA-N
MW376.54 g/mol
LogP7.08
Rot. Bonds9

About 6-anthracen-9-ylhexyl 2,2-dimethylbutanoate

6-anthracen-9-ylhexyl 2,2-dimethylbutanoate (PubChem CID 123366301) has the molecular formula C26H32O2 and a molecular weight of 376.54 g/mol. Its IUPAC name is 6-anthracen-9-ylhexyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name6-anthracen-9-ylhexyl 2,2-dimethylbutanoate
PubChem CID123366301
Molecular FormulaC26H32O2
Molecular Weight376.54 g/mol
Exact Mass376.24
IUPAC Name6-anthracen-9-ylhexyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCCCCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H32O2/c1-4-26(2,3)25(27)28-18-12-6-5-7-17-24-22-15-10-8-13-20(22)19-21-14-9-11-16-23(21)24/h8-11,13-16,19H,4-7,12,17-18H2,1-3H3
InChIKeyNHXWCWOPOZRMOL-UHFFFAOYSA-N
XLogP7.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-anthracen-9-ylhexyl 2,2-dimethylbutanoate?
The IUPAC name of 6-anthracen-9-ylhexyl 2,2-dimethylbutanoate (CID 123366301) is 6-anthracen-9-ylhexyl 2,2-dimethylbutanoate.
What is the SMILES notation for 6-anthracen-9-ylhexyl 2,2-dimethylbutanoate?
The canonical SMILES for 6-anthracen-9-ylhexyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCCCCc1c2ccccc2cc2ccccc12.
What is the InChIKey of 6-anthracen-9-ylhexyl 2,2-dimethylbutanoate?
The InChIKey is NHXWCWOPOZRMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32O2/c1-4-26(2,3)25(27)28-18-12-6-5-7-17-24-22-15-10-8-13-20(22)19-21-14-9-11-16-23(21)24/h8-11,13-16,19H,4-7,12,17-18H2,1-3H3.
What are the key properties of 6-anthracen-9-ylhexyl 2,2-dimethylbutanoate?
6-anthracen-9-ylhexyl 2,2-dimethylbutanoate has a molecular weight of 376.54 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anthracen-9-ylhexyl 2,2-dimethylbutanoate is sourced from PubChem (CID 123366301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).