bis(1-adamantyl) 3-oxopentanedioate

C25H34O5 — CID 101111352

IUPACbis(1-adamantyl) 3-oxopentanedioate
SMILESO=C(CC(=O)OC12CC3CC(CC(C3)C1)C2)CC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H34O5/c26-21(7-22(27)29-24-9-15-1-16(10-24)3-17(2-15)11-24)8-23(28)30-25-12-18-4-19(13-25)6-20(5-18)14-25/h15-20H,1-14H2
InChIKeyBOBHMOAWGSNMDK-UHFFFAOYSA-N
MW414.54 g/mol
LogP4.36
Rot. Bonds6

About bis(1-adamantyl) 3-oxopentanedioate

bis(1-adamantyl) 3-oxopentanedioate (PubChem CID 101111352) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is bis(1-adamantyl) 3-oxopentanedioate.

Molecular Properties

Compound Namebis(1-adamantyl) 3-oxopentanedioate
PubChem CID101111352
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Namebis(1-adamantyl) 3-oxopentanedioate
SMILESO=C(CC(=O)OC12CC3CC(CC(C3)C1)C2)CC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H34O5/c26-21(7-22(27)29-24-9-15-1-16(10-24)3-17(2-15)11-24)8-23(28)30-25-12-18-4-19(13-25)6-20(5-18)14-25/h15-20H,1-14H2
InChIKeyBOBHMOAWGSNMDK-UHFFFAOYSA-N
XLogP4.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-adamantyl 3-oxooctadecanoate
CID 175526867
1-adamantyl but-3-ynoate
CID 21242153
3-(1-adamantyloxy)-3-oxopropane-1-sulfonic acid
CID 146575447
2,4-dioxo-4-[(4-oxo-1-adamantyl)oxy]butanoic acid
CID 164747378
4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate
CID 54131169
1-adamantyl 2,2-difluoroacetate
CID 58225853
1-adamantyl amino carbonate
CID 69008372
sodium;1-adamantyl acetate;hydride
CID 174617949
[3-(2-bromoacetyl)oxy-1-adamantyl] 2-bromoacetate
CID 122387076
1-adamantyl undec-10-enoate
CID 139900272
1-adamantyl N-[2-(1-adamantyloxycarbonylamino)cyclohexyl]carbamate
CID 171722179
bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate
CID 10972269

Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyl) 3-oxopentanedioate?
The IUPAC name of bis(1-adamantyl) 3-oxopentanedioate (CID 101111352) is bis(1-adamantyl) 3-oxopentanedioate.
What is the SMILES notation for bis(1-adamantyl) 3-oxopentanedioate?
The canonical SMILES for bis(1-adamantyl) 3-oxopentanedioate is O=C(CC(=O)OC12CC3CC(CC(C3)C1)C2)CC(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of bis(1-adamantyl) 3-oxopentanedioate?
The InChIKey is BOBHMOAWGSNMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O5/c26-21(7-22(27)29-24-9-15-1-16(10-24)3-17(2-15)11-24)8-23(28)30-25-12-18-4-19(13-25)6-20(5-18)14-25/h15-20H,1-14H2.
What are the key properties of bis(1-adamantyl) 3-oxopentanedioate?
bis(1-adamantyl) 3-oxopentanedioate has a molecular weight of 414.54 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl) 3-oxopentanedioate is sourced from PubChem (CID 101111352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).