2-(1-adamantyl)propan-2-yl 2,4-diethylcyclopentane-1-carboxylate

C23H38O2 — CID 23557698

IUPAC2-(1-adamantyl)propan-2-yl 2,4-diethylcyclopentane-1-carboxylate
SMILESCCC1CC(CC)C(C(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C23H38O2/c1-5-15-10-19(6-2)20(11-15)21(24)25-22(3,4)23-12-16-7-17(13-23)9-18(8-16)14-23/h15-20H,5-14H2,1-4H3
InChIKeyYFHGVVIQVWRZJI-UHFFFAOYSA-N
MW346.56 g/mol
LogP5.99
Rot. Bonds5

About 2-(1-adamantyl)propan-2-yl 2,4-diethylcyclopentane-1-carboxylate

2-(1-adamantyl)propan-2-yl 2,4-diethylcyclopentane-1-carboxylate (PubChem CID 23557698) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2,4-diethylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2,4-diethylcyclopentane-1-carboxylate
PubChem CID23557698
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name2-(1-adamantyl)propan-2-yl 2,4-diethylcyclopentane-1-carboxylate
SMILESCCC1CC(CC)C(C(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C23H38O2/c1-5-15-10-19(6-2)20(11-15)21(24)25-22(3,4)23-12-16-7-17(13-23)9-18(8-16)14-23/h15-20H,5-14H2,1-4H3
InChIKeyYFHGVVIQVWRZJI-UHFFFAOYSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 55.99
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 2,4-diethylcyclopentane-1-carboxylate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2,4-diethylcyclopentane-1-carboxylate (CID 23557698) is 2-(1-adamantyl)propan-2-yl 2,4-diethylcyclopentane-1-carboxylate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2,4-diethylcyclopentane-1-carboxylate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2,4-diethylcyclopentane-1-carboxylate is CCC1CC(CC)C(C(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2,4-diethylcyclopentane-1-carboxylate?
The InChIKey is YFHGVVIQVWRZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-5-15-10-19(6-2)20(11-15)21(24)25-22(3,4)23-12-16-7-17(13-23)9-18(8-16)14-23/h15-20H,5-14H2,1-4H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2,4-diethylcyclopentane-1-carboxylate?
2-(1-adamantyl)propan-2-yl 2,4-diethylcyclopentane-1-carboxylate has a molecular weight of 346.56 g/mol, XLogP of 5.99, 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 2,4-diethylcyclopentane-1-carboxylate is sourced from PubChem (CID 23557698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).