2-O-[2-(1-adamantyl)ethyl] 1-O-propyl benzene-1,2-dicarboxylate

C23H30O4 — CID 6423772

IUPAC2-O-[2-(1-adamantyl)ethyl] 1-O-propyl benzene-1,2-dicarboxylate
SMILESCCCOC(=O)c1ccccc1C(=O)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30O4/c1-2-8-26-21(24)19-5-3-4-6-20(19)22(25)27-9-7-23-13-16-10-17(14-23)12-18(11-16)15-23/h3-6,16-18H,2,7-15H2,1H3
InChIKeyOYXCZHXTUFZACM-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.02
Rot. Bonds7

About 2-O-[2-(1-adamantyl)ethyl] 1-O-propyl benzene-1,2-dicarboxylate

2-O-[2-(1-adamantyl)ethyl] 1-O-propyl benzene-1,2-dicarboxylate (PubChem CID 6423772) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-O-[2-(1-adamantyl)ethyl] 1-O-propyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(1-adamantyl)ethyl] 1-O-propyl benzene-1,2-dicarboxylate
PubChem CID6423772
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name2-O-[2-(1-adamantyl)ethyl] 1-O-propyl benzene-1,2-dicarboxylate
SMILESCCCOC(=O)c1ccccc1C(=O)OCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30O4/c1-2-8-26-21(24)19-5-3-4-6-20(19)22(25)27-9-7-23-13-16-10-17(14-23)12-18(11-16)15-23/h3-6,16-18H,2,7-15H2,1H3
InChIKeyOYXCZHXTUFZACM-UHFFFAOYSA-N
XLogP5.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(1-adamantyl)ethyl] 1-O-propyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(1-adamantyl)ethyl] 1-O-propyl benzene-1,2-dicarboxylate (CID 6423772) is 2-O-[2-(1-adamantyl)ethyl] 1-O-propyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(1-adamantyl)ethyl] 1-O-propyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(1-adamantyl)ethyl] 1-O-propyl benzene-1,2-dicarboxylate is CCCOC(=O)c1ccccc1C(=O)OCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-O-[2-(1-adamantyl)ethyl] 1-O-propyl benzene-1,2-dicarboxylate?
The InChIKey is OYXCZHXTUFZACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c1-2-8-26-21(24)19-5-3-4-6-20(19)22(25)27-9-7-23-13-16-10-17(14-23)12-18(11-16)15-23/h3-6,16-18H,2,7-15H2,1H3.
What are the key properties of 2-O-[2-(1-adamantyl)ethyl] 1-O-propyl benzene-1,2-dicarboxylate?
2-O-[2-(1-adamantyl)ethyl] 1-O-propyl benzene-1,2-dicarboxylate has a molecular weight of 370.49 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(1-adamantyl)ethyl] 1-O-propyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 6423772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).