[10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate

C32H42O4 — CID 135239799

IUPAC[10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1c2ccccc2c(OC(=O)C(CC)CCCC)c2cc(C)c(C)cc12
InChIInChI=1S/C32H42O4/c1-7-11-15-23(9-3)31(33)35-29-25-17-13-14-18-26(25)30(28-20-22(6)21(5)19-27(28)29)36-32(34)24(10-4)16-12-8-2/h13-14,17-20,23-24H,7-12,15-16H2,1-6H3
InChIKeyZQNOLHGDKLEZHH-UHFFFAOYSA-N
MW490.68 g/mol
LogP8.85
Rot. Bonds12

About [10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate

[10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate (PubChem CID 135239799) has the molecular formula C32H42O4 and a molecular weight of 490.68 g/mol. Its IUPAC name is [10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate.

Molecular Properties

Compound Name[10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate
PubChem CID135239799
Molecular FormulaC32H42O4
Molecular Weight490.68 g/mol
Exact Mass490.31
IUPAC Name[10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1c2ccccc2c(OC(=O)C(CC)CCCC)c2cc(C)c(C)cc12
InChIInChI=1S/C32H42O4/c1-7-11-15-23(9-3)31(33)35-29-25-17-13-14-18-26(25)30(28-20-22(6)21(5)19-27(28)29)36-32(34)24(10-4)16-12-8-2/h13-14,17-20,23-24H,7-12,15-16H2,1-6H3
InChIKeyZQNOLHGDKLEZHH-UHFFFAOYSA-N
XLogP8.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 58.85
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

[10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate
CID 153323160
[2-(2-ethylhexanoyloxy)phenyl] 2-ethylhexanoate
CID 122421017
phenyl 2-ethylhexanoate
CID 11106897
(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate
CID 135239615
[10-(2-ethylhexanoyloxy)-3-methyl-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate
CID 153323301
phenyl 2-ethyloctanoate
CID 54211656
(2,3-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate
CID 135239606
[3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] (2S)-2-ethylhexanoate
CID 7311060
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
[2,3-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate
CID 135239613
(2-methylphenyl) 2-ethylbutanoate
CID 78776856
ethyl 2-[10-(1-ethoxy-1-oxohexan-2-yl)oxyanthracen-9-yl]oxyhexanoate
CID 156779096

Frequently Asked Questions

What is the IUPAC name of [10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate?
The IUPAC name of [10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate (CID 135239799) is [10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate.
What is the SMILES notation for [10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate?
The canonical SMILES for [10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate is CCCCC(CC)C(=O)Oc1c2ccccc2c(OC(=O)C(CC)CCCC)c2cc(C)c(C)cc12.
What is the InChIKey of [10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate?
The InChIKey is ZQNOLHGDKLEZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O4/c1-7-11-15-23(9-3)31(33)35-29-25-17-13-14-18-26(25)30(28-20-22(6)21(5)19-27(28)29)36-32(34)24(10-4)16-12-8-2/h13-14,17-20,23-24H,7-12,15-16H2,1-6H3.
What are the key properties of [10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate?
[10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate has a molecular weight of 490.68 g/mol, XLogP of 8.85, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(2-ethylhexanoyloxy)-2,3-dimethylanthracen-9-yl] 2-ethylhexanoate is sourced from PubChem (CID 135239799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).