9-butan-2-ylanthracene;oxiran-2-ylmethyl 2-methylbutanoate

C26H32O3 — CID 123712961

IUPAC9-butan-2-ylanthracene;oxiran-2-ylmethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCC1CO1.CCC(C)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H18.C8H14O3/c1-3-13(2)18-16-10-6-4-8-14(16)12-15-9-5-7-11-17(15)18;1-3-6(2)8(9)11-5-7-4-10-7/h4-13H,3H2,1-2H3;6-7H,3-5H2,1-2H3
InChIKeyILHKPTCPMNVLIO-UHFFFAOYSA-N
MW392.54 g/mol
LogP6.48
Rot. Bonds6

About 9-butan-2-ylanthracene;oxiran-2-ylmethyl 2-methylbutanoate

9-butan-2-ylanthracene;oxiran-2-ylmethyl 2-methylbutanoate (PubChem CID 123712961) has the molecular formula C26H32O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 9-butan-2-ylanthracene;oxiran-2-ylmethyl 2-methylbutanoate.

Molecular Properties

Compound Name9-butan-2-ylanthracene;oxiran-2-ylmethyl 2-methylbutanoate
PubChem CID123712961
Molecular FormulaC26H32O3
Molecular Weight392.54 g/mol
Exact Mass392.24
IUPAC Name9-butan-2-ylanthracene;oxiran-2-ylmethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCC1CO1.CCC(C)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H18.C8H14O3/c1-3-13(2)18-16-10-6-4-8-14(16)12-15-9-5-7-11-17(15)18;1-3-6(2)8(9)11-5-7-4-10-7/h4-13H,3H2,1-2H3;6-7H,3-5H2,1-2H3
InChIKeyILHKPTCPMNVLIO-UHFFFAOYSA-N
XLogP6.48
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-3-(2-methylbutanoyloxy)propyl] anthracene-9-carboxylate
CID 59559105
12-butan-2-ylbenzo[a]anthracene
CID 145179734
bis(oxiran-2-ylmethyl) 2-ethylpropanedioate
CID 141095093
3-(oxiran-2-ylmethoxy)propyl 2-methylbutanoate
CID 164730265
1-O-(anthracen-9-ylmethyl) 5-O-(oxiran-2-ylmethyl) 2-tert-butyl-4-(2,2-dimethylpropyl)-2,4-dimethylpentanedioate
CID 129175221
ethyl (3S)-3-amino-3-anthracen-9-yl-2-fluoropropanoate
CID 171245373
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-4-methylpentanedioate
CID 22900964
5-O-(anthracen-9-ylmethyl) 1-O-(oxiran-2-ylmethyl) 3-O-propyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 129174162
oxan-2-ylmethyl 2-methylbutanoate
CID 78836820
ethyl 2-anthracen-9-yl-2-methoxyacetate
CID 10424514
5-butan-2-yl-1,2-dihydrocyclobuta[a]anthracene
CID 123661319
2-[1-[2,3-dimethyl-10-[1-(oxiran-2-ylmethoxy)propyl]anthracen-9-yl]propoxymethyl]oxirane
CID 174717627

Frequently Asked Questions

What is the IUPAC name of 9-butan-2-ylanthracene;oxiran-2-ylmethyl 2-methylbutanoate?
The IUPAC name of 9-butan-2-ylanthracene;oxiran-2-ylmethyl 2-methylbutanoate (CID 123712961) is 9-butan-2-ylanthracene;oxiran-2-ylmethyl 2-methylbutanoate.
What is the SMILES notation for 9-butan-2-ylanthracene;oxiran-2-ylmethyl 2-methylbutanoate?
The canonical SMILES for 9-butan-2-ylanthracene;oxiran-2-ylmethyl 2-methylbutanoate is CCC(C)C(=O)OCC1CO1.CCC(C)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 9-butan-2-ylanthracene;oxiran-2-ylmethyl 2-methylbutanoate?
The InChIKey is ILHKPTCPMNVLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18.C8H14O3/c1-3-13(2)18-16-10-6-4-8-14(16)12-15-9-5-7-11-17(15)18;1-3-6(2)8(9)11-5-7-4-10-7/h4-13H,3H2,1-2H3;6-7H,3-5H2,1-2H3.
What are the key properties of 9-butan-2-ylanthracene;oxiran-2-ylmethyl 2-methylbutanoate?
9-butan-2-ylanthracene;oxiran-2-ylmethyl 2-methylbutanoate has a molecular weight of 392.54 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butan-2-ylanthracene;oxiran-2-ylmethyl 2-methylbutanoate is sourced from PubChem (CID 123712961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).