(5S)-5-[(1S)-1-iodo-2-methylpropyl]oxolan-2-one

C8H13IO2 — CID 135075447

IUPAC(5S)-5-[(1S)-1-iodo-2-methylpropyl]oxolan-2-one
SMILESCC(C)[C@H](I)[C@@H]1CCC(=O)O1
InChIInChI=1S/C8H13IO2/c1-5(2)8(9)6-3-4-7(10)11-6/h5-6,8H,3-4H2,1-2H3/t6-,8-/m0/s1
InChIKeyCQFPSXKYPDOZTA-XPUUQOCRSA-N
MW268.09 g/mol
LogP2.15
Rot. Bonds2

About (5S)-5-[(1S)-1-iodo-2-methylpropyl]oxolan-2-one

(5S)-5-[(1S)-1-iodo-2-methylpropyl]oxolan-2-one (PubChem CID 135075447) has the molecular formula C8H13IO2 and a molecular weight of 268.09 g/mol. Its IUPAC name is (5S)-5-[(1S)-1-iodo-2-methylpropyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(1S)-1-iodo-2-methylpropyl]oxolan-2-one
PubChem CID135075447
Molecular FormulaC8H13IO2
Molecular Weight268.09 g/mol
Exact Mass268.00
IUPAC Name(5S)-5-[(1S)-1-iodo-2-methylpropyl]oxolan-2-one
SMILESCC(C)[C@H](I)[C@@H]1CCC(=O)O1
InChIInChI=1S/C8H13IO2/c1-5(2)8(9)6-3-4-7(10)11-6/h5-6,8H,3-4H2,1-2H3/t6-,8-/m0/s1
InChIKeyCQFPSXKYPDOZTA-XPUUQOCRSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.09
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Butyl-4-methyldihydro-2(3H)-furanone
CID 62900
2(3H)-Furanone, dihydro-4-methyl-5-pentyl-
CID 97707
3-Methyl-gamma-decalactone
CID 106756
3-Heptyldihydro-5-methyl-2(3H)-furanone
CID 61990
2(3H)-Furanone, 5-butyldihydro-4-methyl-, cis-
CID 41285
5-Butyl-4-methyldihydro-2(3H)-furanone, trans-
CID 11084123
5-Butyl-4-methyldihydro-2(3H)-furanone, cis-(-)-
CID 11094871
5-Butyl-4-methyldihydro-2(3H)-furanone, trans-(-)-
CID 11105597
10-Methylundecan-4-olide
CID 21778194
10-Methyldodecan-4-olide
CID 21778195
2-Methyl-3-(oxolan-2-yl)propanoic acid
CID 10931706
4-Butyloxolan-2-one
CID 12735706

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1S)-1-iodo-2-methylpropyl]oxolan-2-one?
The IUPAC name of (5S)-5-[(1S)-1-iodo-2-methylpropyl]oxolan-2-one (CID 135075447) is (5S)-5-[(1S)-1-iodo-2-methylpropyl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[(1S)-1-iodo-2-methylpropyl]oxolan-2-one?
The canonical SMILES for (5S)-5-[(1S)-1-iodo-2-methylpropyl]oxolan-2-one is CC(C)[C@H](I)[C@@H]1CCC(=O)O1.
What is the InChIKey of (5S)-5-[(1S)-1-iodo-2-methylpropyl]oxolan-2-one?
The InChIKey is CQFPSXKYPDOZTA-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H13IO2/c1-5(2)8(9)6-3-4-7(10)11-6/h5-6,8H,3-4H2,1-2H3/t6-,8-/m0/s1.
What are the key properties of (5S)-5-[(1S)-1-iodo-2-methylpropyl]oxolan-2-one?
(5S)-5-[(1S)-1-iodo-2-methylpropyl]oxolan-2-one has a molecular weight of 268.09 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1S)-1-iodo-2-methylpropyl]oxolan-2-one is sourced from PubChem (CID 135075447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).