bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate

C27H38O5 — CID 10972269

IUPACbis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate
SMILESCC(C(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)C(C)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H38O5/c1-15(24(29)31-26-9-17-3-18(10-26)5-19(4-17)11-26)23(28)16(2)25(30)32-27-12-20-6-21(13-27)8-22(7-20)14-27/h15-22H,3-14H2,1-2H3
InChIKeyWRRHBCITICXGEJ-UHFFFAOYSA-N
MW442.60 g/mol
LogP4.85
Rot. Bonds6

About bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate

bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate (PubChem CID 10972269) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate.

Molecular Properties

Compound Namebis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate
PubChem CID10972269
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Namebis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate
SMILESCC(C(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)C(C)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H38O5/c1-15(24(29)31-26-9-17-3-18(10-26)5-19(4-17)11-26)23(28)16(2)25(30)32-27-12-20-6-21(13-27)8-22(7-20)14-27/h15-22H,3-14H2,1-2H3
InChIKeyWRRHBCITICXGEJ-UHFFFAOYSA-N
XLogP4.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.85
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 2,2-difluoroacetate
CID 58225853
1-O-(1-adamantyl) 4-O-(1-methoxyethyl) 2,3-dimethylbutanedioate
CID 54181977
sodium;1-adamantyl acetate;hydride
CID 174617949
1-adamantyl amino carbonate
CID 69008372
1-adamantyl 2,4-dimethylpent-2-enoate
CID 68531098
1-adamantyl 4-hydroxy-2-methylpent-2-enoate
CID 174796752
1-adamantyl 2-tert-butyl-4,4-dimethylpentanoate
CID 91425894
1-adamantyl 2-aminoprop-2-enoate
CID 159464561
1-[(2R)-3-methylbutan-2-yl]oxyadamantane
CID 71229319
[5-(2,2-difluoroacetyl)oxy-2-propan-2-yl-2-adamantyl] 2-methylprop-2-enoate
CID 88887731
N-(1-adamantyloxy)acetamide
CID 87737951
bis(1-adamantyl) 3-oxopentanedioate
CID 101111352

Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate?
The IUPAC name of bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate (CID 10972269) is bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate.
What is the SMILES notation for bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate?
The canonical SMILES for bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate is CC(C(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)C(C)C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate?
The InChIKey is WRRHBCITICXGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O5/c1-15(24(29)31-26-9-17-3-18(10-26)5-19(4-17)11-26)23(28)16(2)25(30)32-27-12-20-6-21(13-27)8-22(7-20)14-27/h15-22H,3-14H2,1-2H3.
What are the key properties of bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate?
bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate has a molecular weight of 442.60 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate is sourced from PubChem (CID 10972269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).