1-adamantyl 2-ethyladamantane-2-carboxylate

C23H34O2 — CID 166021559

IUPAC1-adamantyl 2-ethyladamantane-2-carboxylate
SMILESCCC1(C(=O)OC23CC4CC(CC(C4)C2)C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H34O2/c1-2-23(19-7-14-3-15(9-19)10-20(23)8-14)21(24)25-22-11-16-4-17(12-22)6-18(5-16)13-22/h14-20H,2-13H2,1H3
InChIKeyWQGMNJPRGWBYRY-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.35
Rot. Bonds3

About 1-adamantyl 2-ethyladamantane-2-carboxylate

1-adamantyl 2-ethyladamantane-2-carboxylate (PubChem CID 166021559) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is 1-adamantyl 2-ethyladamantane-2-carboxylate.

Molecular Properties

Compound Name1-adamantyl 2-ethyladamantane-2-carboxylate
PubChem CID166021559
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name1-adamantyl 2-ethyladamantane-2-carboxylate
SMILESCCC1(C(=O)OC23CC4CC(CC(C4)C2)C3)C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H34O2/c1-2-23(19-7-14-3-15(9-19)10-20(23)8-14)21(24)25-22-11-16-4-17(12-22)6-18(5-16)13-22/h14-20H,2-13H2,1H3
InChIKeyWQGMNJPRGWBYRY-UHFFFAOYSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyladamantane-2-carboxylic acid
CID 18547676
sodium;1-adamantyl acetate;hydride
CID 174617949
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
bis(1-adamantyl) 3-oxopentanedioate
CID 101111352
1-O-(1-adamantyl) 4-O-(1-methoxyethyl) 2,3-dimethylbutanedioate
CID 54181977
bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate
CID 10972269
1-adamantyl 2-phenylbutanoate
CID 101257147
1-adamantyl amino carbonate
CID 69008372
1-adamantyl 2,2-difluoroacetate
CID 58225853
1-adamantyl but-3-ynoate
CID 21242153
1-adamantyl 3-oxooctadecanoate
CID 175526867
4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate
CID 54131169

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2-ethyladamantane-2-carboxylate?
The IUPAC name of 1-adamantyl 2-ethyladamantane-2-carboxylate (CID 166021559) is 1-adamantyl 2-ethyladamantane-2-carboxylate.
What is the SMILES notation for 1-adamantyl 2-ethyladamantane-2-carboxylate?
The canonical SMILES for 1-adamantyl 2-ethyladamantane-2-carboxylate is CCC1(C(=O)OC23CC4CC(CC(C4)C2)C3)C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-adamantyl 2-ethyladamantane-2-carboxylate?
The InChIKey is WQGMNJPRGWBYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O2/c1-2-23(19-7-14-3-15(9-19)10-20(23)8-14)21(24)25-22-11-16-4-17(12-22)6-18(5-16)13-22/h14-20H,2-13H2,1H3.
What are the key properties of 1-adamantyl 2-ethyladamantane-2-carboxylate?
1-adamantyl 2-ethyladamantane-2-carboxylate has a molecular weight of 342.52 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2-ethyladamantane-2-carboxylate is sourced from PubChem (CID 166021559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).