2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate

C19H30O4 — CID 67302728

IUPAC2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)(CO)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H30O4/c1-12(21)18(4,11-20)16(22)23-17(2,3)19-8-13-5-14(9-19)7-15(6-13)10-19/h13-15,20H,5-11H2,1-4H3
InChIKeyKRHFBHCFOZWMFS-UHFFFAOYSA-N
MW322.44 g/mol
LogP3.11
Rot. Bonds5

About 2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate

2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate (PubChem CID 67302728) has the molecular formula C19H30O4 and a molecular weight of 322.44 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate
PubChem CID67302728
Molecular FormulaC19H30O4
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Name2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate
SMILESCC(=O)C(C)(CO)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H30O4/c1-12(21)18(4,11-20)16(22)23-17(2,3)19-8-13-5-14(9-19)7-15(6-13)10-19/h13-15,20H,5-11H2,1-4H3
InChIKeyKRHFBHCFOZWMFS-UHFFFAOYSA-N
XLogP3.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate (CID 67302728) is 2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate is CC(=O)C(C)(CO)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate?
The InChIKey is KRHFBHCFOZWMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-12(21)18(4,11-20)16(22)23-17(2,3)19-8-13-5-14(9-19)7-15(6-13)10-19/h13-15,20H,5-11H2,1-4H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate?
2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate has a molecular weight of 322.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate is sourced from PubChem (CID 67302728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).