(10-butanoyloxy-3-methylanthracen-9-yl) butanoate

C23H24O4 — CID 135239818

IUPAC(10-butanoyloxy-3-methylanthracen-9-yl) butanoate
SMILESCCCC(=O)Oc1c2ccccc2c(OC(=O)CCC)c2cc(C)ccc12
InChIInChI=1S/C23H24O4/c1-4-8-20(24)26-22-16-10-6-7-11-17(16)23(27-21(25)9-5-2)19-14-15(3)12-13-18(19)22/h6-7,10-14H,4-5,8-9H2,1-3H3
InChIKeyLQTXBCQHLHSWOP-UHFFFAOYSA-N
MW364.44 g/mol
LogP5.71
Rot. Bonds6

About (10-butanoyloxy-3-methylanthracen-9-yl) butanoate

(10-butanoyloxy-3-methylanthracen-9-yl) butanoate (PubChem CID 135239818) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is (10-butanoyloxy-3-methylanthracen-9-yl) butanoate.

Molecular Properties

Compound Name(10-butanoyloxy-3-methylanthracen-9-yl) butanoate
PubChem CID135239818
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name(10-butanoyloxy-3-methylanthracen-9-yl) butanoate
SMILESCCCC(=O)Oc1c2ccccc2c(OC(=O)CCC)c2cc(C)ccc12
InChIInChI=1S/C23H24O4/c1-4-8-20(24)26-22-16-10-6-7-11-17(16)23(27-21(25)9-5-2)19-14-15(3)12-13-18(19)22/h6-7,10-14H,4-5,8-9H2,1-3H3
InChIKeyLQTXBCQHLHSWOP-UHFFFAOYSA-N
XLogP5.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.44
LogP ≤ 55.71
H-Bond Donors ≤ 50
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

(3-methyl-10-octanoyloxyanthracen-9-yl) octanoate
CID 135239614
(2,6-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate
CID 135239667
(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate
CID 135239615
[3-methyl-10-(2-methylpropanoyloxy)anthracen-9-yl] 2-methylpropanoate
CID 138558738
(2,3-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate
CID 135239606
phenyl butanoate
CID 20354
[4-(2,2-dimethylpropanoyloxy)-2,3-dimethoxy-6-methylnaphthalen-1-yl] pentanoate
CID 23038432
phenyl butanoate;zirconium
CID 175596905
alumane;phenyl butanoate
CID 174579212
(2-bromo-4-methylphenyl) butanoate
CID 19184226
(4-butanoyloxy-3,5-dimethylphenyl) butanoate
CID 54238808
(2,3-dimethoxy-6-methyl-4-propoxynaphthalen-1-yl) propanoate
CID 23038323

Frequently Asked Questions

What is the IUPAC name of (10-butanoyloxy-3-methylanthracen-9-yl) butanoate?
The IUPAC name of (10-butanoyloxy-3-methylanthracen-9-yl) butanoate (CID 135239818) is (10-butanoyloxy-3-methylanthracen-9-yl) butanoate.
What is the SMILES notation for (10-butanoyloxy-3-methylanthracen-9-yl) butanoate?
The canonical SMILES for (10-butanoyloxy-3-methylanthracen-9-yl) butanoate is CCCC(=O)Oc1c2ccccc2c(OC(=O)CCC)c2cc(C)ccc12.
What is the InChIKey of (10-butanoyloxy-3-methylanthracen-9-yl) butanoate?
The InChIKey is LQTXBCQHLHSWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O4/c1-4-8-20(24)26-22-16-10-6-7-11-17(16)23(27-21(25)9-5-2)19-14-15(3)12-13-18(19)22/h6-7,10-14H,4-5,8-9H2,1-3H3.
What are the key properties of (10-butanoyloxy-3-methylanthracen-9-yl) butanoate?
(10-butanoyloxy-3-methylanthracen-9-yl) butanoate has a molecular weight of 364.44 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10-butanoyloxy-3-methylanthracen-9-yl) butanoate is sourced from PubChem (CID 135239818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).