(4-oxo-2-adamantyl) 2,4,4-trimethylhexanoate

C19H30O3 — CID 71000328

IUPAC(4-oxo-2-adamantyl) 2,4,4-trimethylhexanoate
SMILESCCC(C)(C)CC(C)C(=O)OC1C2CC3CC(C2)C(=O)C1C3
InChIInChI=1S/C19H30O3/c1-5-19(3,4)10-11(2)18(21)22-17-14-7-12-6-13(9-14)16(20)15(17)8-12/h11-15,17H,5-10H2,1-4H3
InChIKeyPXOBWBOWHZMQHF-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.00
Rot. Bonds5

About (4-oxo-2-adamantyl) 2,4,4-trimethylhexanoate

(4-oxo-2-adamantyl) 2,4,4-trimethylhexanoate (PubChem CID 71000328) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (4-oxo-2-adamantyl) 2,4,4-trimethylhexanoate.

Molecular Properties

Compound Name(4-oxo-2-adamantyl) 2,4,4-trimethylhexanoate
PubChem CID71000328
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(4-oxo-2-adamantyl) 2,4,4-trimethylhexanoate
SMILESCCC(C)(C)CC(C)C(=O)OC1C2CC3CC(C2)C(=O)C1C3
InChIInChI=1S/C19H30O3/c1-5-19(3,4)10-11(2)18(21)22-17-14-7-12-6-13(9-14)16(20)15(17)8-12/h11-15,17H,5-10H2,1-4H3
InChIKeyPXOBWBOWHZMQHF-UHFFFAOYSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-oxo-2-adamantyl) 2,4,4-trimethylhexanoate?
The IUPAC name of (4-oxo-2-adamantyl) 2,4,4-trimethylhexanoate (CID 71000328) is (4-oxo-2-adamantyl) 2,4,4-trimethylhexanoate.
What is the SMILES notation for (4-oxo-2-adamantyl) 2,4,4-trimethylhexanoate?
The canonical SMILES for (4-oxo-2-adamantyl) 2,4,4-trimethylhexanoate is CCC(C)(C)CC(C)C(=O)OC1C2CC3CC(C2)C(=O)C1C3.
What is the InChIKey of (4-oxo-2-adamantyl) 2,4,4-trimethylhexanoate?
The InChIKey is PXOBWBOWHZMQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-5-19(3,4)10-11(2)18(21)22-17-14-7-12-6-13(9-14)16(20)15(17)8-12/h11-15,17H,5-10H2,1-4H3.
What are the key properties of (4-oxo-2-adamantyl) 2,4,4-trimethylhexanoate?
(4-oxo-2-adamantyl) 2,4,4-trimethylhexanoate has a molecular weight of 306.45 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2-adamantyl) 2,4,4-trimethylhexanoate is sourced from PubChem (CID 71000328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).