butan-2-yl 9,10-dioxoanthracene-2-carboxylate

C19H16O4 — CID 59414704

IUPACbutan-2-yl 9,10-dioxoanthracene-2-carboxylate
SMILESCCC(C)OC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H16O4/c1-3-11(2)23-19(22)12-8-9-15-16(10-12)18(21)14-7-5-4-6-13(14)17(15)20/h4-11H,3H2,1-2H3
InChIKeyYUMGAWJGBHTEOO-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.42
Rot. Bonds3

About butan-2-yl 9,10-dioxoanthracene-2-carboxylate

butan-2-yl 9,10-dioxoanthracene-2-carboxylate (PubChem CID 59414704) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is butan-2-yl 9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 9,10-dioxoanthracene-2-carboxylate
PubChem CID59414704
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Namebutan-2-yl 9,10-dioxoanthracene-2-carboxylate
SMILESCCC(C)OC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H16O4/c1-3-11(2)23-19(22)12-8-9-15-16(10-12)18(21)14-7-5-4-6-13(14)17(15)20/h4-11H,3H2,1-2H3
InChIKeyYUMGAWJGBHTEOO-UHFFFAOYSA-N
XLogP3.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 9-oxofluorene-2-carboxylate
CID 24619322
methoxymethyl 9,10-dioxoanthracene-2-carboxylate
CID 20798432
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate
CID 102008401
hexyl 9,10-dioxoanthracene-2-carboxylate
CID 19860034
octyl 9,10-dioxoanthracene-2-carboxylate
CID 4522297
undecyl 9,10-dioxoanthracene-2-carboxylate
CID 86120799
butan-2-yl 3,4-diethoxybenzoate
CID 82186290
butan-2-yl 3-propan-2-yloxybenzoate
CID 82186277
prop-2-enyl 9,10-dioxoanthracene-2-carboxylate
CID 59816781
butan-2-yl 3-(5-butan-2-yloxycarbonyl-2-hydroxyphenyl)sulfanyl-4-hydroxybenzoate
CID 22160971
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
N-ethyl-9,10-dioxoanthracene-2-carboxamide
CID 102014872

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of butan-2-yl 9,10-dioxoanthracene-2-carboxylate (CID 59414704) is butan-2-yl 9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for butan-2-yl 9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for butan-2-yl 9,10-dioxoanthracene-2-carboxylate is CCC(C)OC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of butan-2-yl 9,10-dioxoanthracene-2-carboxylate?
The InChIKey is YUMGAWJGBHTEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O4/c1-3-11(2)23-19(22)12-8-9-15-16(10-12)18(21)14-7-5-4-6-13(14)17(15)20/h4-11H,3H2,1-2H3.
What are the key properties of butan-2-yl 9,10-dioxoanthracene-2-carboxylate?
butan-2-yl 9,10-dioxoanthracene-2-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 59414704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).