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

C13H19NO3 — CID 143075179

IUPAC(4S)-4-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one
SMILESCC/C=C\C=C(/C)[C@H]1COC(=O)N1C(=O)CC
InChIInChI=1S/C13H19NO3/c1-4-6-7-8-10(3)11-9-17-13(16)14(11)12(15)5-2/h6-8,11H,4-5,9H2,1-3H3/b7-6-,10-8+/t11-/m1/s1
InChIKeyPOQQDFYMPHOKRB-BQTUVDQWSA-N
MW237.30 g/mol
LogP2.66
Rot. Bonds4

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

(4S)-4-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one (PubChem CID 143075179) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (4S)-4-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one
PubChem CID143075179
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(4S)-4-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one
SMILESCC/C=C\C=C(/C)[C@H]1COC(=O)N1C(=O)CC
InChIInChI=1S/C13H19NO3/c1-4-6-7-8-10(3)11-9-17-13(16)14(11)12(15)5-2/h6-8,11H,4-5,9H2,1-3H3/b7-6-,10-8+/t11-/m1/s1
InChIKeyPOQQDFYMPHOKRB-BQTUVDQWSA-N
XLogP2.66
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.66
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-dien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one (CID 143075179) is (4S)-4-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one is CC/C=C\C=C(/C)[C@H]1COC(=O)N1C(=O)CC.
What is the InChIKey of (4S)-4-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one?
The InChIKey is POQQDFYMPHOKRB-BQTUVDQWSA-N. The full InChI is InChI=1S/C13H19NO3/c1-4-6-7-8-10(3)11-9-17-13(16)14(11)12(15)5-2/h6-8,11H,4-5,9H2,1-3H3/b7-6-,10-8+/t11-/m1/s1.
What are the key properties of (4S)-4-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one?
(4S)-4-[(2E,4Z)-hepta-2,4-dien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one has a molecular weight of 237.30 g/mol, XLogP of 2.66, 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-dien-2-yl]-3-propanoyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 143075179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).