(4S)-3-[(E)-1-iodohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C13H22INO2 — CID 101247329

IUPAC(4S)-3-[(E)-1-iodohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCCCC/C=C(/I)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C13H22INO2/c1-4-5-6-7-8-12(14)15-11(10(2)3)9-17-13(15)16/h8,10-11H,4-7,9H2,1-3H3/b12-8-/t11-/m1/s1
InChIKeyHCUQVFUDWGHGBE-HQQGHWSLSA-N
MW351.23 g/mol
LogP4.32
Rot. Bonds6

About (4S)-3-[(E)-1-iodohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(E)-1-iodohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 101247329) has the molecular formula C13H22INO2 and a molecular weight of 351.23 g/mol. Its IUPAC name is (4S)-3-[(E)-1-iodohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(E)-1-iodohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID101247329
Molecular FormulaC13H22INO2
Molecular Weight351.23 g/mol
Exact Mass351.07
IUPAC Name(4S)-3-[(E)-1-iodohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCCCC/C=C(/I)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C13H22INO2/c1-4-5-6-7-8-12(14)15-11(10(2)3)9-17-13(15)16/h8,10-11H,4-7,9H2,1-3H3/b12-8-/t11-/m1/s1
InChIKeyHCUQVFUDWGHGBE-HQQGHWSLSA-N
XLogP4.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(4S)-3-[(E)-hept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11160463
(4S)-3-[(Z)-1-iodohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134921146
(4S)-3-(2-cyclohexylideneethenyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 135086468
(4S)-3-[(E)-hex-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139253389
(4R)-3-(2-cyclopentylethenyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 150959274
(4S)-3-[(Z)-1-hydroxybut-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10352734
(4S)-3-[(E)-3,3-dimethylbut-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 24776616
(4S)-4-propan-2-yl-3-[(Z)-1-tributylstannyloct-1-enyl]-1,3-oxazolidin-2-one
CID 177489042

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(E)-1-iodohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(E)-1-iodohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 101247329) is (4S)-3-[(E)-1-iodohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(E)-1-iodohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(E)-1-iodohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CCCCC/C=C(/I)N1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-[(E)-1-iodohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is HCUQVFUDWGHGBE-HQQGHWSLSA-N. The full InChI is InChI=1S/C13H22INO2/c1-4-5-6-7-8-12(14)15-11(10(2)3)9-17-13(15)16/h8,10-11H,4-7,9H2,1-3H3/b12-8-/t11-/m1/s1.
What are the key properties of (4S)-3-[(E)-1-iodohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(E)-1-iodohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 351.23 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(E)-1-iodohept-1-enyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 101247329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).