tert-butyl (5S)-6-chloro-5-hydroxy-3-(oxomethylidene)hexanoate

C11H17ClO4 — CID 141303852

IUPACtert-butyl (5S)-6-chloro-5-hydroxy-3-(oxomethylidene)hexanoate
SMILESCC(C)(C)OC(=O)CC(=C=O)C[C@H](O)CCl
InChIInChI=1S/C11H17ClO4/c1-11(2,3)16-10(15)5-8(7-13)4-9(14)6-12/h9,14H,4-6H2,1-3H3/t9-/m0/s1
InChIKeySUTLEVKHNODETR-VIFPVBQESA-N
MW248.71 g/mol
LogP1.47
Rot. Bonds5

About tert-butyl (5S)-6-chloro-5-hydroxy-3-(oxomethylidene)hexanoate

tert-butyl (5S)-6-chloro-5-hydroxy-3-(oxomethylidene)hexanoate (PubChem CID 141303852) has the molecular formula C11H17ClO4 and a molecular weight of 248.71 g/mol. Its IUPAC name is tert-butyl (5S)-6-chloro-5-hydroxy-3-(oxomethylidene)hexanoate.

Molecular Properties

Compound Nametert-butyl (5S)-6-chloro-5-hydroxy-3-(oxomethylidene)hexanoate
PubChem CID141303852
Molecular FormulaC11H17ClO4
Molecular Weight248.71 g/mol
Exact Mass248.08
IUPAC Nametert-butyl (5S)-6-chloro-5-hydroxy-3-(oxomethylidene)hexanoate
SMILESCC(C)(C)OC(=O)CC(=C=O)C[C@H](O)CCl
InChIInChI=1S/C11H17ClO4/c1-11(2,3)16-10(15)5-8(7-13)4-9(14)6-12/h9,14H,4-6H2,1-3H3/t9-/m0/s1
InChIKeySUTLEVKHNODETR-VIFPVBQESA-N
XLogP1.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-chloro-3-(oxomethylidene)pentanoate
CID 141461647
bis(tert-butyl 3-oxobutanoate);bis(propan-2-ol);zirconium
CID 87234032
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
azane;tert-butyl 3-cyano-5-methylhex-3-enoate
CID 173210410
tert-butyl (3R,5R)-3,5-dihydroxyhexanoate;tert-butyl 5-hydroxy-3-oxohexanoate
CID 157326986
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
tert-butyl N-[2-(3-chloro-2-hydroxypropyl)sulfanylethyl]carbamate
CID 15035854
1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate
CID 10879405
tert-butyl (5R)-6-cyano-3,5-dihydroxyhexanoate
CID 140800890
tert-butyl (3R,5R)-5-cyano-3,5-dihydroxyhexanoate
CID 87844227
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
azanium 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoate
CID 11658375

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-6-chloro-5-hydroxy-3-(oxomethylidene)hexanoate?
The IUPAC name of tert-butyl (5S)-6-chloro-5-hydroxy-3-(oxomethylidene)hexanoate (CID 141303852) is tert-butyl (5S)-6-chloro-5-hydroxy-3-(oxomethylidene)hexanoate.
What is the SMILES notation for tert-butyl (5S)-6-chloro-5-hydroxy-3-(oxomethylidene)hexanoate?
The canonical SMILES for tert-butyl (5S)-6-chloro-5-hydroxy-3-(oxomethylidene)hexanoate is CC(C)(C)OC(=O)CC(=C=O)C[C@H](O)CCl.
What is the InChIKey of tert-butyl (5S)-6-chloro-5-hydroxy-3-(oxomethylidene)hexanoate?
The InChIKey is SUTLEVKHNODETR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17ClO4/c1-11(2,3)16-10(15)5-8(7-13)4-9(14)6-12/h9,14H,4-6H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl (5S)-6-chloro-5-hydroxy-3-(oxomethylidene)hexanoate?
tert-butyl (5S)-6-chloro-5-hydroxy-3-(oxomethylidene)hexanoate has a molecular weight of 248.71 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-6-chloro-5-hydroxy-3-(oxomethylidene)hexanoate is sourced from PubChem (CID 141303852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).