[3-(2-tert-butyl-2,4,4-trimethylhexanoyl)oxy-2-hydroxypropyl] anthracene-9-carboxylate

C31H40O5 — CID 170198676

IUPAC[3-(2-tert-butyl-2,4,4-trimethylhexanoyl)oxy-2-hydroxypropyl] anthracene-9-carboxylate
SMILESCCC(C)(C)CC(C)(C(=O)OCC(O)COC(=O)c1c2ccccc2cc2ccccc12)C(C)(C)C
InChIInChI=1S/C31H40O5/c1-8-30(5,6)20-31(7,29(2,3)4)28(34)36-19-23(32)18-35-27(33)26-24-15-11-9-13-21(24)17-22-14-10-12-16-25(22)26/h9-17,23,32H,8,18-20H2,1-7H3
InChIKeyGXTXJOGHJJDOKV-UHFFFAOYSA-N
MW492.66 g/mol
LogP6.93
Rot. Bonds9

About [3-(2-tert-butyl-2,4,4-trimethylhexanoyl)oxy-2-hydroxypropyl] anthracene-9-carboxylate

[3-(2-tert-butyl-2,4,4-trimethylhexanoyl)oxy-2-hydroxypropyl] anthracene-9-carboxylate (PubChem CID 170198676) has the molecular formula C31H40O5 and a molecular weight of 492.66 g/mol. Its IUPAC name is [3-(2-tert-butyl-2,4,4-trimethylhexanoyl)oxy-2-hydroxypropyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[3-(2-tert-butyl-2,4,4-trimethylhexanoyl)oxy-2-hydroxypropyl] anthracene-9-carboxylate
PubChem CID170198676
Molecular FormulaC31H40O5
Molecular Weight492.66 g/mol
Exact Mass492.29
IUPAC Name[3-(2-tert-butyl-2,4,4-trimethylhexanoyl)oxy-2-hydroxypropyl] anthracene-9-carboxylate
SMILESCCC(C)(C)CC(C)(C(=O)OCC(O)COC(=O)c1c2ccccc2cc2ccccc12)C(C)(C)C
InChIInChI=1S/C31H40O5/c1-8-30(5,6)20-31(7,29(2,3)4)28(34)36-19-23(32)18-35-27(33)26-24-15-11-9-13-21(24)17-22-14-10-12-16-25(22)26/h9-17,23,32H,8,18-20H2,1-7H3
InChIKeyGXTXJOGHJJDOKV-UHFFFAOYSA-N
XLogP6.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-3-(2-methylbutanoyloxy)propyl] anthracene-9-carboxylate
CID 59559105
(2-hydroxy-3-prop-2-enoyloxypropyl) anthracene-9-carboxylate
CID 54261077
ethane;[2-hydroxy-3-(2-methylphenoxy)propyl] anthracene-9-carboxylate;(2-hydroxy-3-naphthalen-1-yloxypropyl) anthracene-9-carboxylate;propane
CID 167607842
[3-(2,2-dimethylbutanoyloxy)-3-methylbutyl] anthracene-9-carboxylate
CID 59482739
[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] benzoate
CID 54296810
[3-[3-(3-benzoyloxy-2-hydroxypropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] anthracene-9-carboxylate
CID 129034137
[3-[4-(5-but-2-enoyloxy-4-hydroxy-2-methylpentan-2-yl)phenyl]-2-hydroxypropyl] anthracene-9-carboxylate
CID 173428167
2-propoxyethyl anthracene-9-carboxylate
CID 86199632
anthracen-9-ylmethyl anthracene-9-carboxylate
CID 59653644
[2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 2511499
anthracen-9-ylmethyl 2,2-dimethylbutanoate;bromomethane;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] anthracene-9-carboxylate;[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropyl] naphthalene-2-carboxylate;ethane;(2-hydroxy-3-methoxypropyl) 6-acetylnaphthalene-2-carboxylate;(2-hydroxy-3-phenoxypropyl) anthracene-9-carboxylate;(2-hydroxy-3-phenoxypropyl) naphthalene-2-carboxylate;naphthalen-1-ylmethyl 2,2-dimethylbutanoate;propane
CID 157232669
[2-hydroxy-3-[3-[2-hydroxy-3-(naphthalene-2-carbonyloxy)propyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] anthracene-9-carboxylate
CID 129034108

Frequently Asked Questions

What is the IUPAC name of [3-(2-tert-butyl-2,4,4-trimethylhexanoyl)oxy-2-hydroxypropyl] anthracene-9-carboxylate?
The IUPAC name of [3-(2-tert-butyl-2,4,4-trimethylhexanoyl)oxy-2-hydroxypropyl] anthracene-9-carboxylate (CID 170198676) is [3-(2-tert-butyl-2,4,4-trimethylhexanoyl)oxy-2-hydroxypropyl] anthracene-9-carboxylate.
What is the SMILES notation for [3-(2-tert-butyl-2,4,4-trimethylhexanoyl)oxy-2-hydroxypropyl] anthracene-9-carboxylate?
The canonical SMILES for [3-(2-tert-butyl-2,4,4-trimethylhexanoyl)oxy-2-hydroxypropyl] anthracene-9-carboxylate is CCC(C)(C)CC(C)(C(=O)OCC(O)COC(=O)c1c2ccccc2cc2ccccc12)C(C)(C)C.
What is the InChIKey of [3-(2-tert-butyl-2,4,4-trimethylhexanoyl)oxy-2-hydroxypropyl] anthracene-9-carboxylate?
The InChIKey is GXTXJOGHJJDOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O5/c1-8-30(5,6)20-31(7,29(2,3)4)28(34)36-19-23(32)18-35-27(33)26-24-15-11-9-13-21(24)17-22-14-10-12-16-25(22)26/h9-17,23,32H,8,18-20H2,1-7H3.
What are the key properties of [3-(2-tert-butyl-2,4,4-trimethylhexanoyl)oxy-2-hydroxypropyl] anthracene-9-carboxylate?
[3-(2-tert-butyl-2,4,4-trimethylhexanoyl)oxy-2-hydroxypropyl] anthracene-9-carboxylate has a molecular weight of 492.66 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-tert-butyl-2,4,4-trimethylhexanoyl)oxy-2-hydroxypropyl] anthracene-9-carboxylate is sourced from PubChem (CID 170198676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).