1-(1-adamantyl)ethyl 2-[10-[2-[1-(1-adamantyl)ethoxy]-2-oxoethoxy]-3-ethylanthracen-9-yl]oxyacetate

C44H54O6 — CID 155659899

IUPAC1-(1-adamantyl)ethyl 2-[10-[2-[1-(1-adamantyl)ethoxy]-2-oxoethoxy]-3-ethylanthracen-9-yl]oxyacetate
SMILESCCc1ccc2c(OCC(=O)OC(C)C34CC5CC(CC(C5)C3)C4)c3ccccc3c(OCC(=O)OC(C)C34CC5CC(CC(C5)C3)C4)c2c1
InChIInChI=1S/C44H54O6/c1-4-28-9-10-37-38(17-28)42(48-25-40(46)50-27(3)44-21-32-14-33(22-44)16-34(15-32)23-44)36-8-6-5-7-35(36)41(37)47-24-39(45)49-26(2)43-18-29-11-30(19-43)13-31(12-29)20-43/h5-10,17,26-27,29-34H,4,11-16,18-25H2,1-3H3
InChIKeyGCNLPEZYWBMIMM-UHFFFAOYSA-N
MW678.91 g/mol
LogP9.61
Rot. Bonds11

About 1-(1-adamantyl)ethyl 2-[10-[2-[1-(1-adamantyl)ethoxy]-2-oxoethoxy]-3-ethylanthracen-9-yl]oxyacetate

1-(1-adamantyl)ethyl 2-[10-[2-[1-(1-adamantyl)ethoxy]-2-oxoethoxy]-3-ethylanthracen-9-yl]oxyacetate (PubChem CID 155659899) has the molecular formula C44H54O6 and a molecular weight of 678.91 g/mol. Its IUPAC name is 1-(1-adamantyl)ethyl 2-[10-[2-[1-(1-adamantyl)ethoxy]-2-oxoethoxy]-3-ethylanthracen-9-yl]oxyacetate.

Molecular Properties

Compound Name1-(1-adamantyl)ethyl 2-[10-[2-[1-(1-adamantyl)ethoxy]-2-oxoethoxy]-3-ethylanthracen-9-yl]oxyacetate
PubChem CID155659899
Molecular FormulaC44H54O6
Molecular Weight678.91 g/mol
Exact Mass678.39
IUPAC Name1-(1-adamantyl)ethyl 2-[10-[2-[1-(1-adamantyl)ethoxy]-2-oxoethoxy]-3-ethylanthracen-9-yl]oxyacetate
SMILESCCc1ccc2c(OCC(=O)OC(C)C34CC5CC(CC(C5)C3)C4)c3ccccc3c(OCC(=O)OC(C)C34CC5CC(CC(C5)C3)C4)c2c1
InChIInChI=1S/C44H54O6/c1-4-28-9-10-37-38(17-28)42(48-25-40(46)50-27(3)44-21-32-14-33(22-44)16-34(15-32)23-44)36-8-6-5-7-35(36)41(37)47-24-39(45)49-26(2)43-18-29-11-30(19-43)13-31(12-29)20-43/h5-10,17,26-27,29-34H,4,11-16,18-25H2,1-3H3
InChIKeyGCNLPEZYWBMIMM-UHFFFAOYSA-N
XLogP9.61
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.91
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)ethyl 2-[10-[2-[1-(1-adamantyl)ethoxy]-2-oxoethoxy]-3-ethylanthracen-9-yl]oxyacetate?
The IUPAC name of 1-(1-adamantyl)ethyl 2-[10-[2-[1-(1-adamantyl)ethoxy]-2-oxoethoxy]-3-ethylanthracen-9-yl]oxyacetate (CID 155659899) is 1-(1-adamantyl)ethyl 2-[10-[2-[1-(1-adamantyl)ethoxy]-2-oxoethoxy]-3-ethylanthracen-9-yl]oxyacetate.
What is the SMILES notation for 1-(1-adamantyl)ethyl 2-[10-[2-[1-(1-adamantyl)ethoxy]-2-oxoethoxy]-3-ethylanthracen-9-yl]oxyacetate?
The canonical SMILES for 1-(1-adamantyl)ethyl 2-[10-[2-[1-(1-adamantyl)ethoxy]-2-oxoethoxy]-3-ethylanthracen-9-yl]oxyacetate is CCc1ccc2c(OCC(=O)OC(C)C34CC5CC(CC(C5)C3)C4)c3ccccc3c(OCC(=O)OC(C)C34CC5CC(CC(C5)C3)C4)c2c1.
What is the InChIKey of 1-(1-adamantyl)ethyl 2-[10-[2-[1-(1-adamantyl)ethoxy]-2-oxoethoxy]-3-ethylanthracen-9-yl]oxyacetate?
The InChIKey is GCNLPEZYWBMIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54O6/c1-4-28-9-10-37-38(17-28)42(48-25-40(46)50-27(3)44-21-32-14-33(22-44)16-34(15-32)23-44)36-8-6-5-7-35(36)41(37)47-24-39(45)49-26(2)43-18-29-11-30(19-43)13-31(12-29)20-43/h5-10,17,26-27,29-34H,4,11-16,18-25H2,1-3H3.
What are the key properties of 1-(1-adamantyl)ethyl 2-[10-[2-[1-(1-adamantyl)ethoxy]-2-oxoethoxy]-3-ethylanthracen-9-yl]oxyacetate?
1-(1-adamantyl)ethyl 2-[10-[2-[1-(1-adamantyl)ethoxy]-2-oxoethoxy]-3-ethylanthracen-9-yl]oxyacetate has a molecular weight of 678.91 g/mol, XLogP of 9.61, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)ethyl 2-[10-[2-[1-(1-adamantyl)ethoxy]-2-oxoethoxy]-3-ethylanthracen-9-yl]oxyacetate is sourced from PubChem (CID 155659899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).