(4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one

C13H17NO3 — CID 143075182

IUPAC(4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one
SMILESC=C/C=C\C=C(/C)[C@H]1COC(=O)N1C(=O)CC
InChIInChI=1S/C13H17NO3/c1-4-6-7-8-10(3)11-9-17-13(16)14(11)12(15)5-2/h4,6-8,11H,1,5,9H2,2-3H3/b7-6-,10-8+/t11-/m1/s1
InChIKeyXYYXBRUEKQKZMD-BQTUVDQWSA-N
MW235.28 g/mol
LogP2.43
Rot. Bonds4

About (4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one

(4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one (PubChem CID 143075182) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one
PubChem CID143075182
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one
SMILESC=C/C=C\C=C(/C)[C@H]1COC(=O)N1C(=O)CC
InChIInChI=1S/C13H17NO3/c1-4-6-7-8-10(3)11-9-17-13(16)14(11)12(15)5-2/h4,6-8,11H,1,5,9H2,2-3H3/b7-6-,10-8+/t11-/m1/s1
InChIKeyXYYXBRUEKQKZMD-BQTUVDQWSA-N
XLogP2.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one (CID 143075182) is (4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one is C=C/C=C\C=C(/C)[C@H]1COC(=O)N1C(=O)CC.
What is the InChIKey of (4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one?
The InChIKey is XYYXBRUEKQKZMD-BQTUVDQWSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-6-7-8-10(3)11-9-17-13(16)14(11)12(15)5-2/h4,6-8,11H,1,5,9H2,2-3H3/b7-6-,10-8+/t11-/m1/s1.
What are the key properties of (4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one?
(4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one has a molecular weight of 235.28 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 143075182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).