3-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-3-oxopropanoic acid

C18H28O4 — CID 170442840

IUPAC3-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)OC1(C(C)(C)C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H28O4/c1-10(15(19)20)16(21)22-18(17(2,3)4)13-6-11-5-12(8-13)9-14(18)7-11/h10-14H,5-9H2,1-4H3,(H,19,20)
InChIKeyHMDNZDLOBKGDHM-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.49
Rot. Bonds3

About 3-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-3-oxopropanoic acid

3-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-3-oxopropanoic acid (PubChem CID 170442840) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-3-oxopropanoic acid
PubChem CID170442840
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name3-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)OC1(C(C)(C)C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H28O4/c1-10(15(19)20)16(21)22-18(17(2,3)4)13-6-11-5-12(8-13)9-14(18)7-11/h10-14H,5-9H2,1-4H3,(H,19,20)
InChIKeyHMDNZDLOBKGDHM-UHFFFAOYSA-N
XLogP3.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-3-oxopropanoic acid (CID 170442840) is 3-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)OC1(C(C)(C)C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-3-oxopropanoic acid?
The InChIKey is HMDNZDLOBKGDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-10(15(19)20)16(21)22-18(17(2,3)4)13-6-11-5-12(8-13)9-14(18)7-11/h10-14H,5-9H2,1-4H3,(H,19,20).
What are the key properties of 3-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-3-oxopropanoic acid?
3-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-3-oxopropanoic acid has a molecular weight of 308.42 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 170442840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).