1-adamantyl adamantane-1-carboxylate

C21H30O2 — CID 3308079

IUPAC1-adamantyl adamantane-1-carboxylate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30O2/c22-19(20-7-13-1-14(8-20)3-15(2-13)9-20)23-21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2
InChIKeyQJTBLDVEALXXJV-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.71
Rot. Bonds2

About 1-adamantyl adamantane-1-carboxylate

1-adamantyl adamantane-1-carboxylate (PubChem CID 3308079) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-adamantyl adamantane-1-carboxylate.

Molecular Properties

Compound Name1-adamantyl adamantane-1-carboxylate
PubChem CID3308079
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name1-adamantyl adamantane-1-carboxylate
SMILESO=C(OC12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30O2/c22-19(20-7-13-1-14(8-20)3-15(2-13)9-20)23-21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2
InChIKeyQJTBLDVEALXXJV-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl adamantane-1-carboxylate?
The IUPAC name of 1-adamantyl adamantane-1-carboxylate (CID 3308079) is 1-adamantyl adamantane-1-carboxylate.
What is the SMILES notation for 1-adamantyl adamantane-1-carboxylate?
The canonical SMILES for 1-adamantyl adamantane-1-carboxylate is O=C(OC12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl adamantane-1-carboxylate?
The InChIKey is QJTBLDVEALXXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O2/c22-19(20-7-13-1-14(8-20)3-15(2-13)9-20)23-21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2.
What are the key properties of 1-adamantyl adamantane-1-carboxylate?
1-adamantyl adamantane-1-carboxylate has a molecular weight of 314.47 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl adamantane-1-carboxylate is sourced from PubChem (CID 3308079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).