2-(1-adamantyl)propan-2-yl 5,6-diethylbicyclo[2.2.1]heptane-2-carboxylate

C25H40O2 — CID 59653730

IUPAC2-(1-adamantyl)propan-2-yl 5,6-diethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1C2CC(C(=O)OC(C)(C)C34CC5CC(CC(C5)C3)C4)C(C2)C1CC
InChIInChI=1S/C25H40O2/c1-5-19-18-10-21(20(19)6-2)22(11-18)23(26)27-24(3,4)25-12-15-7-16(13-25)9-17(8-15)14-25/h15-22H,5-14H2,1-4H3
InChIKeySQTFSWKLQVUSBJ-UHFFFAOYSA-N
MW372.59 g/mol
LogP6.23
Rot. Bonds5

About 2-(1-adamantyl)propan-2-yl 5,6-diethylbicyclo[2.2.1]heptane-2-carboxylate

2-(1-adamantyl)propan-2-yl 5,6-diethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59653730) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 5,6-diethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 5,6-diethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59653730
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name2-(1-adamantyl)propan-2-yl 5,6-diethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC1C2CC(C(=O)OC(C)(C)C34CC5CC(CC(C5)C3)C4)C(C2)C1CC
InChIInChI=1S/C25H40O2/c1-5-19-18-10-21(20(19)6-2)22(11-18)23(26)27-24(3,4)25-12-15-7-16(13-25)9-17(8-15)14-25/h15-22H,5-14H2,1-4H3
InChIKeySQTFSWKLQVUSBJ-UHFFFAOYSA-N
XLogP6.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 5,6-diethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 5,6-diethylbicyclo[2.2.1]heptane-2-carboxylate (CID 59653730) is 2-(1-adamantyl)propan-2-yl 5,6-diethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 5,6-diethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 5,6-diethylbicyclo[2.2.1]heptane-2-carboxylate is CCC1C2CC(C(=O)OC(C)(C)C34CC5CC(CC(C5)C3)C4)C(C2)C1CC.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 5,6-diethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is SQTFSWKLQVUSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O2/c1-5-19-18-10-21(20(19)6-2)22(11-18)23(26)27-24(3,4)25-12-15-7-16(13-25)9-17(8-15)14-25/h15-22H,5-14H2,1-4H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 5,6-diethylbicyclo[2.2.1]heptane-2-carboxylate?
2-(1-adamantyl)propan-2-yl 5,6-diethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 372.59 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 5,6-diethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59653730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).