[5-(1-adamantyl)-5-oxopentan-2-yl] acetate

C17H26O3 — CID 10755078

IUPAC[5-(1-adamantyl)-5-oxopentan-2-yl] acetate
SMILESCC(=O)OC(C)CCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26O3/c1-11(20-12(2)18)3-4-16(19)17-8-13-5-14(9-17)7-15(6-13)10-17/h11,13-15H,3-10H2,1-2H3
InChIKeyZUXBKOZHROOXJP-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.50
Rot. Bonds5

About [5-(1-adamantyl)-5-oxopentan-2-yl] acetate

[5-(1-adamantyl)-5-oxopentan-2-yl] acetate (PubChem CID 10755078) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [5-(1-adamantyl)-5-oxopentan-2-yl] acetate.

Molecular Properties

Compound Name[5-(1-adamantyl)-5-oxopentan-2-yl] acetate
PubChem CID10755078
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[5-(1-adamantyl)-5-oxopentan-2-yl] acetate
SMILESCC(=O)OC(C)CCC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26O3/c1-11(20-12(2)18)3-4-16(19)17-8-13-5-14(9-17)7-15(6-13)10-17/h11,13-15H,3-10H2,1-2H3
InChIKeyZUXBKOZHROOXJP-UHFFFAOYSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-acetyloxyethyl] adamantane-1-carboxylate
CID 137488462
4-acetyloxypentanoic acid
CID 14737198
3-acetyl-1-(1-adamantyl)pentane-1,4-dione
CID 15890051
1-(1-adamantyl)pentan-1-one
CID 526927
[(2S)-4-[(1S,2R,4R)-2-methyl-2-bicyclo[2.2.1]heptanyl]butan-2-yl] acetate
CID 6545759
1-(1-adamantyl)-2-bromoethanone;ethane
CID 91508009
[(1R)-4-(1-adamantyl)-4-oxo-1-phenylbutyl] 2-aminoacetate
CID 160583206
1-(1-adamantyl)-2-chloropropan-1-one
CID 87401227
3-(1-adamantyl)-3-oxopropane-1-sulfonate
CID 156663669
1-(1-adamantyl)heptan-1-one
CID 12572511
1-(1-adamantyl)hexadecan-1-one
CID 68814604
1-(1-adamantyl)-3,3-diethoxypropan-1-one
CID 115480615

Frequently Asked Questions

What is the IUPAC name of [5-(1-adamantyl)-5-oxopentan-2-yl] acetate?
The IUPAC name of [5-(1-adamantyl)-5-oxopentan-2-yl] acetate (CID 10755078) is [5-(1-adamantyl)-5-oxopentan-2-yl] acetate.
What is the SMILES notation for [5-(1-adamantyl)-5-oxopentan-2-yl] acetate?
The canonical SMILES for [5-(1-adamantyl)-5-oxopentan-2-yl] acetate is CC(=O)OC(C)CCC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [5-(1-adamantyl)-5-oxopentan-2-yl] acetate?
The InChIKey is ZUXBKOZHROOXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-11(20-12(2)18)3-4-16(19)17-8-13-5-14(9-17)7-15(6-13)10-17/h11,13-15H,3-10H2,1-2H3.
What are the key properties of [5-(1-adamantyl)-5-oxopentan-2-yl] acetate?
[5-(1-adamantyl)-5-oxopentan-2-yl] acetate has a molecular weight of 278.39 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-adamantyl)-5-oxopentan-2-yl] acetate is sourced from PubChem (CID 10755078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).