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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Related Compounds

2-methyl-3-oxo-3-[(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]propanoic acid
CID 170442808
3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid
CID 170442801
(2-methyl-2-adamantyl) 2,3-dimethylbutanoate
CID 20756287
bis(1-adamantyl) 2,4-dimethyl-3-oxopentanedioate
CID 10972269
ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 91267656
2-methyl-3-oxo-3-(1-propan-2-ylcyclohexyl)oxypropanoic acid
CID 170442818
[2-(1-methoxypropan-2-yl)-2-adamantyl] 2,2-dimethylbutanoate
CID 164994091
(2-propan-2-yl-2-adamantyl) prop-2-enoate;yttrium
CID 58325682
2-(2-hydroxy-2-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 22250556
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91114231
[3-[[2-(1-methoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-3-oxopropyl] 2,2-dimethylbutanoate
CID 157272770
(2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate
CID 90825098

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).