(4S)-3-hexa-1,2,5-trien-3-yl-4-propan-2-yl-1,3-oxazolidin-2-one

C12H17NO2 — CID 101467380

IUPAC(4S)-3-hexa-1,2,5-trien-3-yl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=C=C(CC=C)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C12H17NO2/c1-5-7-10(6-2)13-11(9(3)4)8-15-12(13)14/h5,9,11H,1-2,7-8H2,3-4H3/t11-/m1/s1
InChIKeyOEXJLFDAMWNKFD-LLVKDONJSA-N
MW207.27 g/mol
LogP2.71
Rot. Bonds4

About (4S)-3-hexa-1,2,5-trien-3-yl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-hexa-1,2,5-trien-3-yl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 101467380) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (4S)-3-hexa-1,2,5-trien-3-yl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-hexa-1,2,5-trien-3-yl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID101467380
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(4S)-3-hexa-1,2,5-trien-3-yl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=C=C(CC=C)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C12H17NO2/c1-5-7-10(6-2)13-11(9(3)4)8-15-12(13)14/h5,9,11H,1-2,7-8H2,3-4H3/t11-/m1/s1
InChIKeyOEXJLFDAMWNKFD-LLVKDONJSA-N
XLogP2.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-hexa-1,2,5-trien-3-yl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-hexa-1,2,5-trien-3-yl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 101467380) is (4S)-3-hexa-1,2,5-trien-3-yl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-hexa-1,2,5-trien-3-yl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-hexa-1,2,5-trien-3-yl-4-propan-2-yl-1,3-oxazolidin-2-one is C=C=C(CC=C)N1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-hexa-1,2,5-trien-3-yl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is OEXJLFDAMWNKFD-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17NO2/c1-5-7-10(6-2)13-11(9(3)4)8-15-12(13)14/h5,9,11H,1-2,7-8H2,3-4H3/t11-/m1/s1.
What are the key properties of (4S)-3-hexa-1,2,5-trien-3-yl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-hexa-1,2,5-trien-3-yl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 207.27 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-hexa-1,2,5-trien-3-yl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 101467380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).