4-(3-ethylheptadecan-3-yl)-3H-1,3-oxazol-2-one

C22H41NO2 — CID 138558555

IUPAC4-(3-ethylheptadecan-3-yl)-3H-1,3-oxazol-2-one
SMILESCCCCCCCCCCCCCCC(CC)(CC)c1coc(=O)[nH]1
InChIInChI=1S/C22H41NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-22(5-2,6-3)20-19-25-21(24)23-20/h19H,4-18H2,1-3H3,(H,23,24)
InChIKeyKRKTUOHNEKLFAM-UHFFFAOYSA-N
MW351.58 g/mol
LogP7.12
Rot. Bonds16

About 4-(3-ethylheptadecan-3-yl)-3H-1,3-oxazol-2-one

4-(3-ethylheptadecan-3-yl)-3H-1,3-oxazol-2-one (PubChem CID 138558555) has the molecular formula C22H41NO2 and a molecular weight of 351.58 g/mol. Its IUPAC name is 4-(3-ethylheptadecan-3-yl)-3H-1,3-oxazol-2-one.

Molecular Properties

Compound Name4-(3-ethylheptadecan-3-yl)-3H-1,3-oxazol-2-one
PubChem CID138558555
Molecular FormulaC22H41NO2
Molecular Weight351.58 g/mol
Exact Mass351.31
IUPAC Name4-(3-ethylheptadecan-3-yl)-3H-1,3-oxazol-2-one
SMILESCCCCCCCCCCCCCCC(CC)(CC)c1coc(=O)[nH]1
InChIInChI=1S/C22H41NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-22(5-2,6-3)20-19-25-21(24)23-20/h19H,4-18H2,1-3H3,(H,23,24)
InChIKeyKRKTUOHNEKLFAM-UHFFFAOYSA-N
XLogP7.12
TPSA46.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.58
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(3-ethyldodecan-3-yl)benzene
CID 150177069
4-(3-ethylheptadecan-3-yl)-1,3-oxazole
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2-(11-decylhenicosan-11-yl)-1H-pyrrole
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2-(8-ethylpentadecan-8-yl)phenol
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2-(11-ethylhenicosan-11-yl)phenol
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2-ethyl-2-phenylnonan-1-ol
CID 66057887
2-ethyl-2-phenyldecan-1-ol
CID 66058928
5-(3-ethylicosan-3-yl)-1,3-oxazol-4-one
CID 158817449
2-(6-ethylundecan-6-yl)phenol
CID 87183650
5-butylhexadecan-5-ylbenzene
CID 173084700
N,2-diethyl-2-phenyldecan-1-amine
CID 63507626

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylheptadecan-3-yl)-3H-1,3-oxazol-2-one?
The IUPAC name of 4-(3-ethylheptadecan-3-yl)-3H-1,3-oxazol-2-one (CID 138558555) is 4-(3-ethylheptadecan-3-yl)-3H-1,3-oxazol-2-one.
What is the SMILES notation for 4-(3-ethylheptadecan-3-yl)-3H-1,3-oxazol-2-one?
The canonical SMILES for 4-(3-ethylheptadecan-3-yl)-3H-1,3-oxazol-2-one is CCCCCCCCCCCCCCC(CC)(CC)c1coc(=O)[nH]1.
What is the InChIKey of 4-(3-ethylheptadecan-3-yl)-3H-1,3-oxazol-2-one?
The InChIKey is KRKTUOHNEKLFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-22(5-2,6-3)20-19-25-21(24)23-20/h19H,4-18H2,1-3H3,(H,23,24).
What are the key properties of 4-(3-ethylheptadecan-3-yl)-3H-1,3-oxazol-2-one?
4-(3-ethylheptadecan-3-yl)-3H-1,3-oxazol-2-one has a molecular weight of 351.58 g/mol, XLogP of 7.12, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylheptadecan-3-yl)-3H-1,3-oxazol-2-one is sourced from PubChem (CID 138558555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).