prop-2-enyl (3R,5R)-3-ethenyl-5-nonyl-1,2-oxazolidine-2-carboxylate

C18H31NO3 — CID 72701450

IUPACprop-2-enyl (3R,5R)-3-ethenyl-5-nonyl-1,2-oxazolidine-2-carboxylate
SMILESC=CCOC(=O)N1O[C@H](CCCCCCCCC)C[C@@H]1C=C
InChIInChI=1S/C18H31NO3/c1-4-7-8-9-10-11-12-13-17-15-16(6-3)19(22-17)18(20)21-14-5-2/h5-6,16-17H,2-4,7-15H2,1H3/t16-,17+/m0/s1
InChIKeyKGMLEWNTLFHEBJ-DLBZAZTESA-N
MW309.45 g/mol
LogP5.01
Rot. Bonds11

About prop-2-enyl (3R,5R)-3-ethenyl-5-nonyl-1,2-oxazolidine-2-carboxylate

prop-2-enyl (3R,5R)-3-ethenyl-5-nonyl-1,2-oxazolidine-2-carboxylate (PubChem CID 72701450) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is prop-2-enyl (3R,5R)-3-ethenyl-5-nonyl-1,2-oxazolidine-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3R,5R)-3-ethenyl-5-nonyl-1,2-oxazolidine-2-carboxylate
PubChem CID72701450
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Nameprop-2-enyl (3R,5R)-3-ethenyl-5-nonyl-1,2-oxazolidine-2-carboxylate
SMILESC=CCOC(=O)N1O[C@H](CCCCCCCCC)C[C@@H]1C=C
InChIInChI=1S/C18H31NO3/c1-4-7-8-9-10-11-12-13-17-15-16(6-3)19(22-17)18(20)21-14-5-2/h5-6,16-17H,2-4,7-15H2,1H3/t16-,17+/m0/s1
InChIKeyKGMLEWNTLFHEBJ-DLBZAZTESA-N
XLogP5.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 6424266
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CID 91734422
1-O-prop-2-enyl 4-O-tetradecyl piperidine-1,4-dicarboxylate
CID 91742586
prop-2-enyl pentadecanoate
CID 87531612
prop-2-enyl tridecanoate
CID 91752122
1-dodecyl-2-ethenylpyrrolidine
CID 5143353
[(2R,4S,6R)-2-(iodomethyl)-6-tridecyloxan-4-yl] prop-2-enoate
CID 132566052
prop-2-enyl 2-oxooctadecanoate
CID 140945960
bis(prop-2-enyl) 2-heptylpropanedioate
CID 21304231
prop-2-enyl 3-cyclohexylpropanoate;prop-2-enyl heptanoate
CID 157403985
1-O-decyl 4-O-prop-2-enyl (E)-but-2-enedioate
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(2S,5R)-2,5-di(pentadecyl)oxolane
CID 71352690

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3R,5R)-3-ethenyl-5-nonyl-1,2-oxazolidine-2-carboxylate?
The IUPAC name of prop-2-enyl (3R,5R)-3-ethenyl-5-nonyl-1,2-oxazolidine-2-carboxylate (CID 72701450) is prop-2-enyl (3R,5R)-3-ethenyl-5-nonyl-1,2-oxazolidine-2-carboxylate.
What is the SMILES notation for prop-2-enyl (3R,5R)-3-ethenyl-5-nonyl-1,2-oxazolidine-2-carboxylate?
The canonical SMILES for prop-2-enyl (3R,5R)-3-ethenyl-5-nonyl-1,2-oxazolidine-2-carboxylate is C=CCOC(=O)N1O[C@H](CCCCCCCCC)C[C@@H]1C=C.
What is the InChIKey of prop-2-enyl (3R,5R)-3-ethenyl-5-nonyl-1,2-oxazolidine-2-carboxylate?
The InChIKey is KGMLEWNTLFHEBJ-DLBZAZTESA-N. The full InChI is InChI=1S/C18H31NO3/c1-4-7-8-9-10-11-12-13-17-15-16(6-3)19(22-17)18(20)21-14-5-2/h5-6,16-17H,2-4,7-15H2,1H3/t16-,17+/m0/s1.
What are the key properties of prop-2-enyl (3R,5R)-3-ethenyl-5-nonyl-1,2-oxazolidine-2-carboxylate?
prop-2-enyl (3R,5R)-3-ethenyl-5-nonyl-1,2-oxazolidine-2-carboxylate has a molecular weight of 309.45 g/mol, XLogP of 5.01, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3R,5R)-3-ethenyl-5-nonyl-1,2-oxazolidine-2-carboxylate is sourced from PubChem (CID 72701450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).