ethane;4-methyl-3-[(E)-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one

C19H27NO4 — CID 143599210

IUPACethane;4-methyl-3-[(E)-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one
SMILESCC.CC1COC(=O)N1C(=O)CC/C=C/COCc1ccccc1
InChIInChI=1S/C17H21NO4.C2H6/c1-14-12-22-17(20)18(14)16(19)10-6-3-7-11-21-13-15-8-4-2-5-9-15;1-2/h2-5,7-9,14H,6,10-13H2,1H3;1-2H3/b7-3+;
InChIKeyITNQOVRUXAVRFZ-CDQVLDCRSA-N
MW333.43 g/mol
LogP3.93
Rot. Bonds7

About ethane;4-methyl-3-[(E)-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one

ethane;4-methyl-3-[(E)-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 143599210) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethane;4-methyl-3-[(E)-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Nameethane;4-methyl-3-[(E)-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID143599210
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nameethane;4-methyl-3-[(E)-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one
SMILESCC.CC1COC(=O)N1C(=O)CC/C=C/COCc1ccccc1
InChIInChI=1S/C17H21NO4.C2H6/c1-14-12-22-17(20)18(14)16(19)10-6-3-7-11-21-13-15-8-4-2-5-9-15;1-2/h2-5,7-9,14H,6,10-13H2,1H3;1-2H3/b7-3+;
InChIKeyITNQOVRUXAVRFZ-CDQVLDCRSA-N
XLogP3.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 ethane;4-methyl-3-[(E)-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of ethane;4-methyl-3-[(E)-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one (CID 143599210) is ethane;4-methyl-3-[(E)-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for ethane;4-methyl-3-[(E)-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for ethane;4-methyl-3-[(E)-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one is CC.CC1COC(=O)N1C(=O)CC/C=C/COCc1ccccc1.
What is the InChIKey of ethane;4-methyl-3-[(E)-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is ITNQOVRUXAVRFZ-CDQVLDCRSA-N. The full InChI is InChI=1S/C17H21NO4.C2H6/c1-14-12-22-17(20)18(14)16(19)10-6-3-7-11-21-13-15-8-4-2-5-9-15;1-2/h2-5,7-9,14H,6,10-13H2,1H3;1-2H3/b7-3+;.
What are the key properties of ethane;4-methyl-3-[(E)-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one?
ethane;4-methyl-3-[(E)-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 333.43 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-3-[(E)-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 143599210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).