[2-[2-(1-adamantyl)butan-2-yloxy]-2-oxoethyl] 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate

C24H32O5 — CID 172740892

IUPAC[2-[2-(1-adamantyl)butan-2-yloxy]-2-oxoethyl] 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC(C)(OC(=O)COC(=O)C1CC2C=CC1C2=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32O5/c1-3-23(2,24-10-14-6-15(11-24)8-16(7-14)12-24)29-20(25)13-28-22(27)19-9-17-4-5-18(19)21(17)26/h4-5,14-19H,3,6-13H2,1-2H3
InChIKeyJBUZDFLQBXATJC-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.85
Rot. Bonds6

About [2-[2-(1-adamantyl)butan-2-yloxy]-2-oxoethyl] 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-[2-(1-adamantyl)butan-2-yloxy]-2-oxoethyl] 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 172740892) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is [2-[2-(1-adamantyl)butan-2-yloxy]-2-oxoethyl] 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(1-adamantyl)butan-2-yloxy]-2-oxoethyl] 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID172740892
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name[2-[2-(1-adamantyl)butan-2-yloxy]-2-oxoethyl] 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCC(C)(OC(=O)COC(=O)C1CC2C=CC1C2=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32O5/c1-3-23(2,24-10-14-6-15(11-24)8-16(7-14)12-24)29-20(25)13-28-22(27)19-9-17-4-5-18(19)21(17)26/h4-5,14-19H,3,6-13H2,1-2H3
InChIKeyJBUZDFLQBXATJC-UHFFFAOYSA-N
XLogP3.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(1-adamantyl)butan-2-yl 2-iodobutanoate
CID 134565470
[2-(1-adamantyloxy)-2-oxoethyl] 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172746473
2-O-[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 1-O-[2-(2,3,3-trimethyl-2-propan-2-ylbutoxy)ethyl] cyclohexane-1,2-dicarboxylate
CID 91574979
(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 172763809
2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate
CID 59657146
2-(3-hydroxy-1-adamantyl)butan-2-yl prop-2-enoate
CID 151906669
1-O-tert-butyl 2-O-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] adamantane-1,2-dicarboxylate
CID 22239577
3-methylpentan-3-yl 11,12-dioxotetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172704237
[(1S,2S,4S)-7-oxo-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate
CID 121215891
bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 22023846
2-(1-adamantyl)hexan-2-yl 2-methylbutanoate
CID 58927090
ditert-butyl (2R)-2-(1-adamantyl)-2-aminopentanedioate
CID 174557522

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1-adamantyl)butan-2-yloxy]-2-oxoethyl] 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-[2-(1-adamantyl)butan-2-yloxy]-2-oxoethyl] 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 172740892) is [2-[2-(1-adamantyl)butan-2-yloxy]-2-oxoethyl] 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-[2-(1-adamantyl)butan-2-yloxy]-2-oxoethyl] 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-[2-(1-adamantyl)butan-2-yloxy]-2-oxoethyl] 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate is CCC(C)(OC(=O)COC(=O)C1CC2C=CC1C2=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[2-(1-adamantyl)butan-2-yloxy]-2-oxoethyl] 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JBUZDFLQBXATJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O5/c1-3-23(2,24-10-14-6-15(11-24)8-16(7-14)12-24)29-20(25)13-28-22(27)19-9-17-4-5-18(19)21(17)26/h4-5,14-19H,3,6-13H2,1-2H3.
What are the key properties of [2-[2-(1-adamantyl)butan-2-yloxy]-2-oxoethyl] 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-[2-(1-adamantyl)butan-2-yloxy]-2-oxoethyl] 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1-adamantyl)butan-2-yloxy]-2-oxoethyl] 7-oxobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 172740892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).