18-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal

C23H41NO3 — CID 88595705

IUPAC18-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal
SMILESCC1(C)COC(=O)N1CCCCCCCCC=CCCCCCCCC=O
InChIInChI=1S/C23H41NO3/c1-23(2)21-27-22(26)24(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-25/h3-4,20H,5-19,21H2,1-2H3
InChIKeyFVQAYRAGXXJYLJ-UHFFFAOYSA-N
MW379.59 g/mol
LogP6.43
Rot. Bonds17

About 18-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal

18-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal (PubChem CID 88595705) has the molecular formula C23H41NO3 and a molecular weight of 379.59 g/mol. Its IUPAC name is 18-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal.

Molecular Properties

Compound Name18-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal
PubChem CID88595705
Molecular FormulaC23H41NO3
Molecular Weight379.59 g/mol
Exact Mass379.31
IUPAC Name18-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal
SMILESCC1(C)COC(=O)N1CCCCCCCCC=CCCCCCCCC=O
InChIInChI=1S/C23H41NO3/c1-23(2)21-27-22(26)24(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-25/h3-4,20H,5-19,21H2,1-2H3
InChIKeyFVQAYRAGXXJYLJ-UHFFFAOYSA-N
XLogP6.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.59
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 18-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal?
The IUPAC name of 18-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal (CID 88595705) is 18-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal.
What is the SMILES notation for 18-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal?
The canonical SMILES for 18-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal is CC1(C)COC(=O)N1CCCCCCCCC=CCCCCCCCC=O.
What is the InChIKey of 18-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal?
The InChIKey is FVQAYRAGXXJYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO3/c1-23(2)21-27-22(26)24(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-25/h3-4,20H,5-19,21H2,1-2H3.
What are the key properties of 18-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal?
18-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal has a molecular weight of 379.59 g/mol, XLogP of 6.43, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal is sourced from PubChem (CID 88595705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).