3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid

C17H26O4 — CID 170442801

IUPAC3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26O4/c1-10(14(18)19)15(20)21-16(2,3)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-13H,4-9H2,1-3H3,(H,18,19)
InChIKeyMWFQCCDJAYXEQC-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.25
Rot. Bonds4

About 3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid

3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid (PubChem CID 170442801) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid
PubChem CID170442801
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26O4/c1-10(14(18)19)15(20)21-16(2,3)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-13H,4-9H2,1-3H3,(H,18,19)
InChIKeyMWFQCCDJAYXEQC-UHFFFAOYSA-N
XLogP3.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.25
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-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid (CID 170442801) is 3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid?
The InChIKey is MWFQCCDJAYXEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-10(14(18)19)15(20)21-16(2,3)17-7-11-4-12(8-17)6-13(5-11)9-17/h10-13H,4-9H2,1-3H3,(H,18,19).
What are the key properties of 3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid?
3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid has a molecular weight of 294.39 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 170442801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).