(3,10-dihydroxyanthracen-9-yl) 2-methylbutanoate

C19H18O4 — CID 58391901

IUPAC(3,10-dihydroxyanthracen-9-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1c2ccccc2c(O)c2cc(O)ccc12
InChIInChI=1S/C19H18O4/c1-3-11(2)19(22)23-18-14-7-5-4-6-13(14)17(21)16-10-12(20)8-9-15(16)18/h4-11,20-21H,3H2,1-2H3
InChIKeySCXYGIZGUOJLRD-UHFFFAOYSA-N
MW310.35 g/mol
LogP4.36
Rot. Bonds3

About (3,10-dihydroxyanthracen-9-yl) 2-methylbutanoate

(3,10-dihydroxyanthracen-9-yl) 2-methylbutanoate (PubChem CID 58391901) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is (3,10-dihydroxyanthracen-9-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(3,10-dihydroxyanthracen-9-yl) 2-methylbutanoate
PubChem CID58391901
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name(3,10-dihydroxyanthracen-9-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1c2ccccc2c(O)c2cc(O)ccc12
InChIInChI=1S/C19H18O4/c1-3-11(2)19(22)23-18-14-7-5-4-6-13(14)17(21)16-10-12(20)8-9-15(16)18/h4-11,20-21H,3H2,1-2H3
InChIKeySCXYGIZGUOJLRD-UHFFFAOYSA-N
XLogP4.36
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(10-bromoanthracen-9-yl) 2-methylbutanoate
CID 58341696
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
(2-propanoyloxyphenyl) 2-methylbutanoate
CID 90024366
(3,5-dihydroxyphenyl) (2R)-2-methylbutanoate
CID 162869793
(3,5-dihydroxyphenyl) 2-methylbutanoate
CID 162869792
(2-ethoxyphenyl) 2-methylbutanoate
CID 118040361
(10-methoxyanthracen-9-yl) 2-methyl-4-oxopentanoate
CID 153455253
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2-methylbutanoate;(5-hydroxynaphthalen-1-yl) 2-methylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 160736408
[3-methyl-10-(2-methylpropanoyloxy)anthracen-9-yl] 2-methylpropanoate
CID 138558738
(3,5-difluoro-4-hydroxyphenyl) 2-methylbutanoate
CID 174831828

Frequently Asked Questions

What is the IUPAC name of (3,10-dihydroxyanthracen-9-yl) 2-methylbutanoate?
The IUPAC name of (3,10-dihydroxyanthracen-9-yl) 2-methylbutanoate (CID 58391901) is (3,10-dihydroxyanthracen-9-yl) 2-methylbutanoate.
What is the SMILES notation for (3,10-dihydroxyanthracen-9-yl) 2-methylbutanoate?
The canonical SMILES for (3,10-dihydroxyanthracen-9-yl) 2-methylbutanoate is CCC(C)C(=O)Oc1c2ccccc2c(O)c2cc(O)ccc12.
What is the InChIKey of (3,10-dihydroxyanthracen-9-yl) 2-methylbutanoate?
The InChIKey is SCXYGIZGUOJLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-3-11(2)19(22)23-18-14-7-5-4-6-13(14)17(21)16-10-12(20)8-9-15(16)18/h4-11,20-21H,3H2,1-2H3.
What are the key properties of (3,10-dihydroxyanthracen-9-yl) 2-methylbutanoate?
(3,10-dihydroxyanthracen-9-yl) 2-methylbutanoate has a molecular weight of 310.35 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,10-dihydroxyanthracen-9-yl) 2-methylbutanoate is sourced from PubChem (CID 58391901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).