(4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one

C13H21NO3 — CID 11053746

IUPAC(4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=CCCCCC(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C13H21NO3/c1-4-5-6-7-8-12(15)14-11(10(2)3)9-17-13(14)16/h4,10-11H,1,5-9H2,2-3H3/t11-/m1/s1
InChIKeyVGRIIPOCLOCJDH-LLVKDONJSA-N
MW239.31 g/mol
LogP2.74
Rot. Bonds6

About (4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 11053746) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID11053746
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=CCCCCC(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C13H21NO3/c1-4-5-6-7-8-12(15)14-11(10(2)3)9-17-13(14)16/h4,10-11H,1,5-9H2,2-3H3/t11-/m1/s1
InChIKeyVGRIIPOCLOCJDH-LLVKDONJSA-N
XLogP2.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.74
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

3-heptanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 22490329
(4R)-3-pentanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139919284
(4R)-3-[(5E,9E,13E)-15-bromo-5,9,13-trimethylpentadeca-5,9,13-trienoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11851047
5-bromo-1-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pentane-1,4-dione
CID 21468642
(4R)-3-(3-phenylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11010755
3-(2-cyclopentylacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10082966
3-[3-(3,5-difluorophenyl)propanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 76723696
(4S)-3-[3-(4-chlorophenyl)propanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 122642087
(4S)-3-(5-methylhex-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 91390959
2,2-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanoic acid
CID 57209681
1,5-bis[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-(trifluoromethyl)pentane-1,5-dione
CID 102321018
(4S)-3-[8-[(2R,5S)-3,6-diethoxy-5-propan-2-yl-2,5-dihydropyrazin-2-yl]octanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15813594

Frequently Asked Questions

What is the IUPAC name of (4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 11053746) is (4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one is C=CCCCCC(=O)N1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is VGRIIPOCLOCJDH-LLVKDONJSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-5-6-7-8-12(15)14-11(10(2)3)9-17-13(14)16/h4,10-11H,1,5-9H2,2-3H3/t11-/m1/s1.
What are the key properties of (4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 239.31 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11053746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).