[3-(2,2-dimethylbutanoyloxy)-3-methylbutyl] anthracene-9-carboxylate

C26H30O4 — CID 59482739

IUPAC[3-(2,2-dimethylbutanoyloxy)-3-methylbutyl] anthracene-9-carboxylate
SMILESCCC(C)(C)C(=O)OC(C)(C)CCOC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H30O4/c1-6-25(2,3)24(28)30-26(4,5)15-16-29-23(27)22-20-13-9-7-11-18(20)17-19-12-8-10-14-21(19)22/h7-14,17H,6,15-16H2,1-5H3
InChIKeyRMUMKJWRQXOPJR-UHFFFAOYSA-N
MW406.52 g/mol
LogP6.30
Rot. Bonds7

About [3-(2,2-dimethylbutanoyloxy)-3-methylbutyl] anthracene-9-carboxylate

[3-(2,2-dimethylbutanoyloxy)-3-methylbutyl] anthracene-9-carboxylate (PubChem CID 59482739) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is [3-(2,2-dimethylbutanoyloxy)-3-methylbutyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[3-(2,2-dimethylbutanoyloxy)-3-methylbutyl] anthracene-9-carboxylate
PubChem CID59482739
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name[3-(2,2-dimethylbutanoyloxy)-3-methylbutyl] anthracene-9-carboxylate
SMILESCCC(C)(C)C(=O)OC(C)(C)CCOC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H30O4/c1-6-25(2,3)24(28)30-26(4,5)15-16-29-23(27)22-20-13-9-7-11-18(20)17-19-12-8-10-14-21(19)22/h7-14,17H,6,15-16H2,1-5H3
InChIKeyRMUMKJWRQXOPJR-UHFFFAOYSA-N
XLogP6.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [3-(2,2-dimethylbutanoyloxy)-3-methylbutyl] anthracene-9-carboxylate?
The IUPAC name of [3-(2,2-dimethylbutanoyloxy)-3-methylbutyl] anthracene-9-carboxylate (CID 59482739) is [3-(2,2-dimethylbutanoyloxy)-3-methylbutyl] anthracene-9-carboxylate.
What is the SMILES notation for [3-(2,2-dimethylbutanoyloxy)-3-methylbutyl] anthracene-9-carboxylate?
The canonical SMILES for [3-(2,2-dimethylbutanoyloxy)-3-methylbutyl] anthracene-9-carboxylate is CCC(C)(C)C(=O)OC(C)(C)CCOC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of [3-(2,2-dimethylbutanoyloxy)-3-methylbutyl] anthracene-9-carboxylate?
The InChIKey is RMUMKJWRQXOPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4/c1-6-25(2,3)24(28)30-26(4,5)15-16-29-23(27)22-20-13-9-7-11-18(20)17-19-12-8-10-14-21(19)22/h7-14,17H,6,15-16H2,1-5H3.
What are the key properties of [3-(2,2-dimethylbutanoyloxy)-3-methylbutyl] anthracene-9-carboxylate?
[3-(2,2-dimethylbutanoyloxy)-3-methylbutyl] anthracene-9-carboxylate has a molecular weight of 406.52 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylbutanoyloxy)-3-methylbutyl] anthracene-9-carboxylate is sourced from PubChem (CID 59482739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).