[2-hydroxy-3-(2-methylbutanoyloxy)propyl] anthracene-9-carboxylate

C23H24O5 — CID 59559105

IUPAC[2-hydroxy-3-(2-methylbutanoyloxy)propyl] anthracene-9-carboxylate
SMILESCCC(C)C(=O)OCC(O)COC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H24O5/c1-3-15(2)22(25)27-13-18(24)14-28-23(26)21-19-10-6-4-8-16(19)12-17-9-5-7-11-20(17)21/h4-12,15,18,24H,3,13-14H2,1-2H3
InChIKeyGRLSXXRCQCSKRF-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.10
Rot. Bonds7

About [2-hydroxy-3-(2-methylbutanoyloxy)propyl] anthracene-9-carboxylate

[2-hydroxy-3-(2-methylbutanoyloxy)propyl] anthracene-9-carboxylate (PubChem CID 59559105) has the molecular formula C23H24O5 and a molecular weight of 380.44 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methylbutanoyloxy)propyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-methylbutanoyloxy)propyl] anthracene-9-carboxylate
PubChem CID59559105
Molecular FormulaC23H24O5
Molecular Weight380.44 g/mol
Exact Mass380.16
IUPAC Name[2-hydroxy-3-(2-methylbutanoyloxy)propyl] anthracene-9-carboxylate
SMILESCCC(C)C(=O)OCC(O)COC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C23H24O5/c1-3-15(2)22(25)27-13-18(24)14-28-23(26)21-19-10-6-4-8-16(19)12-17-9-5-7-11-20(17)21/h4-12,15,18,24H,3,13-14H2,1-2H3
InChIKeyGRLSXXRCQCSKRF-UHFFFAOYSA-N
XLogP4.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.10
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-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-tert-butyl-2,4,4-trimethylhexanoyl)oxy-2-hydroxypropyl] anthracene-9-carboxylate
CID 170198676
anthracen-9-ylmethyl anthracene-9-carboxylate
CID 59653644
[2-[di(propan-2-yl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 2511499
propan-2-yl anthracene-9-carboxylate
CID 12646743
[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
2-propoxyethyl anthracene-9-carboxylate
CID 86199632
[2-hydroxy-3-[2-hydroxy-3-[2-hydroxy-3-(2-methylbutanoyloxy)propoxy]propoxy]propyl] 2-methylbutanoate
CID 131979537
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] anthracene-9-carboxylate
CID 2630406
[(2S)-1-amino-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786575
[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 [2-hydroxy-3-(2-methylbutanoyloxy)propyl] anthracene-9-carboxylate?
The IUPAC name of [2-hydroxy-3-(2-methylbutanoyloxy)propyl] anthracene-9-carboxylate (CID 59559105) is [2-hydroxy-3-(2-methylbutanoyloxy)propyl] anthracene-9-carboxylate.
What is the SMILES notation for [2-hydroxy-3-(2-methylbutanoyloxy)propyl] anthracene-9-carboxylate?
The canonical SMILES for [2-hydroxy-3-(2-methylbutanoyloxy)propyl] anthracene-9-carboxylate is CCC(C)C(=O)OCC(O)COC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of [2-hydroxy-3-(2-methylbutanoyloxy)propyl] anthracene-9-carboxylate?
The InChIKey is GRLSXXRCQCSKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O5/c1-3-15(2)22(25)27-13-18(24)14-28-23(26)21-19-10-6-4-8-16(19)12-17-9-5-7-11-20(17)21/h4-12,15,18,24H,3,13-14H2,1-2H3.
What are the key properties of [2-hydroxy-3-(2-methylbutanoyloxy)propyl] anthracene-9-carboxylate?
[2-hydroxy-3-(2-methylbutanoyloxy)propyl] anthracene-9-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-methylbutanoyloxy)propyl] anthracene-9-carboxylate is sourced from PubChem (CID 59559105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).