(2-methyl-2-adamantyl) 4-methoxybutanoate

C16H26O3 — CID 20625874

IUPAC(2-methyl-2-adamantyl) 4-methoxybutanoate
SMILESCOCCCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H26O3/c1-16(19-15(17)4-3-5-18-2)13-7-11-6-12(9-13)10-14(16)8-11/h11-14H,3-10H2,1-2H3
InChIKeyJDILHWPHNXXWPJ-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.17
Rot. Bonds5

About (2-methyl-2-adamantyl) 4-methoxybutanoate

(2-methyl-2-adamantyl) 4-methoxybutanoate (PubChem CID 20625874) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 4-methoxybutanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 4-methoxybutanoate
PubChem CID20625874
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(2-methyl-2-adamantyl) 4-methoxybutanoate
SMILESCOCCCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H26O3/c1-16(19-15(17)4-3-5-18-2)13-7-11-6-12(9-13)10-14(16)8-11/h11-14H,3-10H2,1-2H3
InChIKeyJDILHWPHNXXWPJ-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 4-methoxybutanoate?
The IUPAC name of (2-methyl-2-adamantyl) 4-methoxybutanoate (CID 20625874) is (2-methyl-2-adamantyl) 4-methoxybutanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 4-methoxybutanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 4-methoxybutanoate is COCCCC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 4-methoxybutanoate?
The InChIKey is JDILHWPHNXXWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-16(19-15(17)4-3-5-18-2)13-7-11-6-12(9-13)10-14(16)8-11/h11-14H,3-10H2,1-2H3.
What are the key properties of (2-methyl-2-adamantyl) 4-methoxybutanoate?
(2-methyl-2-adamantyl) 4-methoxybutanoate has a molecular weight of 266.38 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 4-methoxybutanoate is sourced from PubChem (CID 20625874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).