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

C21H37NO3 — CID 88595772

IUPAC18-(2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal
SMILESO=CCCCCCCCC=CCCCCCCCCN1CCOC1=O
InChIInChI=1S/C21H37NO3/c23-19-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-22-18-20-25-21(22)24/h1-2,19H,3-18,20H2
InChIKeyMKWWPOSCEKSKHW-UHFFFAOYSA-N
MW351.53 g/mol
LogP5.66
Rot. Bonds17

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

18-(2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal (PubChem CID 88595772) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is 18-(2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal.

Molecular Properties

Compound Name18-(2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal
PubChem CID88595772
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Name18-(2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal
SMILESO=CCCCCCCCC=CCCCCCCCCN1CCOC1=O
InChIInChI=1S/C21H37NO3/c23-19-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-22-18-20-25-21(22)24/h1-2,19H,3-18,20H2
InChIKeyMKWWPOSCEKSKHW-UHFFFAOYSA-N
XLogP5.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.53
LogP ≤ 55.66
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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Related Compounds

CID 22163712
CID 22163712
CID 53673026
CID 53673026
CID 54459224
CID 54459224
CID 67932029
CID 67932029
CID 70290547
CID 70290547
CID 70361356
CID 70361356
CID 88595705
CID 88595705
CID 89302555
CID 89302555
CID 90422030
CID 90422030
CID 177182616
CID 177182616
CID 177182630
CID 177182630
CID 177182656
CID 177182656

Frequently Asked Questions

What is the IUPAC name of 18-(2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal?
The IUPAC name of 18-(2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal (CID 88595772) is 18-(2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal.
What is the SMILES notation for 18-(2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal?
The canonical SMILES for 18-(2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal is O=CCCCCCCCC=CCCCCCCCCN1CCOC1=O.
What is the InChIKey of 18-(2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal?
The InChIKey is MKWWPOSCEKSKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO3/c23-19-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-22-18-20-25-21(22)24/h1-2,19H,3-18,20H2.
What are the key properties of 18-(2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal?
18-(2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal has a molecular weight of 351.53 g/mol, XLogP of 5.66, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(2-oxo-1,3-oxazolidin-3-yl)octadec-9-enal is sourced from PubChem (CID 88595772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).