2-[8-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)octyl]-4,4-dimethyl-1,3-oxazol-5-one

C18H28N2O4 — CID 19881979

IUPAC2-[8-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)octyl]-4,4-dimethyl-1,3-oxazol-5-one
SMILESCC1(C)N=C(CCCCCCCCC2=NC(C)(C)C(=O)O2)OC1=O
InChIInChI=1S/C18H28N2O4/c1-17(2)15(21)23-13(19-17)11-9-7-5-6-8-10-12-14-20-18(3,4)16(22)24-14/h5-12H2,1-4H3
InChIKeyHVYBDGMSBXNGLO-UHFFFAOYSA-N
MW336.43 g/mol
LogP3.58
Rot. Bonds9

About 2-[8-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)octyl]-4,4-dimethyl-1,3-oxazol-5-one

2-[8-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)octyl]-4,4-dimethyl-1,3-oxazol-5-one (PubChem CID 19881979) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-[8-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)octyl]-4,4-dimethyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-[8-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)octyl]-4,4-dimethyl-1,3-oxazol-5-one
PubChem CID19881979
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name2-[8-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)octyl]-4,4-dimethyl-1,3-oxazol-5-one
SMILESCC1(C)N=C(CCCCCCCCC2=NC(C)(C)C(=O)O2)OC1=O
InChIInChI=1S/C18H28N2O4/c1-17(2)15(21)23-13(19-17)11-9-7-5-6-8-10-12-14-20-18(3,4)16(22)24-14/h5-12H2,1-4H3
InChIKeyHVYBDGMSBXNGLO-UHFFFAOYSA-N
XLogP3.58
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioic S-acid
CID 141100060
2-[[(R)-diethylamino(sulfanyl)methyl]sulfanylmethyl]-4,4-dimethyl-1,3-oxazol-5-one
CID 142955339
(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl 2-bromo-2-methylpropanoate
CID 20782780
(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate
CID 20732710
2-[(4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-4,4-dimethyl-1,3-oxazol-5-one
CID 20612585
4,4-dimethyl-2-[(E)-prop-1-enyl]-1,3-oxazol-5-one
CID 22016104
2-(15-fluoropentadecyl)-4,4-dimethyl-5H-1,3-oxazole
CID 91705204
[(E)-2-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)ethenyl]-trimethylazanium
CID 10058539
sodium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;N,N-diethylcarbamodithioate;(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate
CID 160963772
4,4-dimethyl-2-phenylmethoxy-1,3-oxazol-5-one
CID 57435374
4-ethyl-4-methyl-2-undecyl-5H-1,3-oxazole
CID 143317146
potassium;2-(chloromethyl)-4,4-dimethyl-1,3-oxazol-5-one;ethoxymethanedithioate;O-ethyl (4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methylsulfanylmethanethioate
CID 161322525

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)octyl]-4,4-dimethyl-1,3-oxazol-5-one?
The IUPAC name of 2-[8-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)octyl]-4,4-dimethyl-1,3-oxazol-5-one (CID 19881979) is 2-[8-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)octyl]-4,4-dimethyl-1,3-oxazol-5-one.
What is the SMILES notation for 2-[8-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)octyl]-4,4-dimethyl-1,3-oxazol-5-one?
The canonical SMILES for 2-[8-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)octyl]-4,4-dimethyl-1,3-oxazol-5-one is CC1(C)N=C(CCCCCCCCC2=NC(C)(C)C(=O)O2)OC1=O.
What is the InChIKey of 2-[8-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)octyl]-4,4-dimethyl-1,3-oxazol-5-one?
The InChIKey is HVYBDGMSBXNGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-17(2)15(21)23-13(19-17)11-9-7-5-6-8-10-12-14-20-18(3,4)16(22)24-14/h5-12H2,1-4H3.
What are the key properties of 2-[8-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)octyl]-4,4-dimethyl-1,3-oxazol-5-one?
2-[8-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)octyl]-4,4-dimethyl-1,3-oxazol-5-one has a molecular weight of 336.43 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)octyl]-4,4-dimethyl-1,3-oxazol-5-one is sourced from PubChem (CID 19881979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).