diethyl adamantane-1,2-dicarboxylate

C16H24O4 — CID 68742806

IUPACdiethyl adamantane-1,2-dicarboxylate
SMILESCCOC(=O)C1C2CC3CC(C2)CC1(C(=O)OCC)C3
InChIInChI=1S/C16H24O4/c1-3-19-14(17)13-12-6-10-5-11(7-12)9-16(13,8-10)15(18)20-4-2/h10-13H,3-9H2,1-2H3
InChIKeyORHXYIZITNQEGS-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.56
Rot. Bonds4

About diethyl adamantane-1,2-dicarboxylate

diethyl adamantane-1,2-dicarboxylate (PubChem CID 68742806) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is diethyl adamantane-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl adamantane-1,2-dicarboxylate
PubChem CID68742806
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namediethyl adamantane-1,2-dicarboxylate
SMILESCCOC(=O)C1C2CC3CC(C2)CC1(C(=O)OCC)C3
InChIInChI=1S/C16H24O4/c1-3-19-14(17)13-12-6-10-5-11(7-12)9-16(13,8-10)15(18)20-4-2/h10-13H,3-9H2,1-2H3
InChIKeyORHXYIZITNQEGS-UHFFFAOYSA-N
XLogP2.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of diethyl adamantane-1,2-dicarboxylate?
The IUPAC name of diethyl adamantane-1,2-dicarboxylate (CID 68742806) is diethyl adamantane-1,2-dicarboxylate.
What is the SMILES notation for diethyl adamantane-1,2-dicarboxylate?
The canonical SMILES for diethyl adamantane-1,2-dicarboxylate is CCOC(=O)C1C2CC3CC(C2)CC1(C(=O)OCC)C3.
What is the InChIKey of diethyl adamantane-1,2-dicarboxylate?
The InChIKey is ORHXYIZITNQEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-19-14(17)13-12-6-10-5-11(7-12)9-16(13,8-10)15(18)20-4-2/h10-13H,3-9H2,1-2H3.
What are the key properties of diethyl adamantane-1,2-dicarboxylate?
diethyl adamantane-1,2-dicarboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl adamantane-1,2-dicarboxylate is sourced from PubChem (CID 68742806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).