tert-butyl (3S)-3-hydroxy-6-oxohexanoate

C10H18O4 — CID 166706842

IUPACtert-butyl (3S)-3-hydroxy-6-oxohexanoate
SMILESCC(C)(C)OC(=O)C[C@@H](O)CCC=O
InChIInChI=1S/C10H18O4/c1-10(2,3)14-9(13)7-8(12)5-4-6-11/h6,8,12H,4-5,7H2,1-3H3/t8-/m0/s1
InChIKeyJUHVBCQOXFCRGX-QMMMGPOBSA-N
MW202.25 g/mol
LogP1.06
Rot. Bonds5

About tert-butyl (3S)-3-hydroxy-6-oxohexanoate

tert-butyl (3S)-3-hydroxy-6-oxohexanoate (PubChem CID 166706842) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is tert-butyl (3S)-3-hydroxy-6-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-hydroxy-6-oxohexanoate
PubChem CID166706842
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Nametert-butyl (3S)-3-hydroxy-6-oxohexanoate
SMILESCC(C)(C)OC(=O)C[C@@H](O)CCC=O
InChIInChI=1S/C10H18O4/c1-10(2,3)14-9(13)7-8(12)5-4-6-11/h6,8,12H,4-5,7H2,1-3H3/t8-/m0/s1
InChIKeyJUHVBCQOXFCRGX-QMMMGPOBSA-N
XLogP1.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-hydroxy-6-methoxyhexanoate
CID 23355644
1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate
CID 10879405
tert-butyl (6R)-6-methyl-9-oxononanoate
CID 10490374
tert-butyl (3S)-3-(2-oxoethyl)pent-4-enoate
CID 46934895
tert-butyl 2,2-dideuterio-4-oxobutanoate
CID 118260318
tert-butyl 6-amino-3,5-dihydroxyhexanoate
CID 87112903
tert-butyl (E)-3-hydroxy-7-sulfanylhept-4-enoate
CID 126677609
tert-butyl 3,3-diaminopropanoate
CID 57031897
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate
CID 139456392
ditert-butyl 3-(2-hydroxyethyl)pentanedioate
CID 57305797
tert-butyl (5R)-6-cyano-3,5-dihydroxyhexanoate
CID 140800890

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-hydroxy-6-oxohexanoate?
The IUPAC name of tert-butyl (3S)-3-hydroxy-6-oxohexanoate (CID 166706842) is tert-butyl (3S)-3-hydroxy-6-oxohexanoate.
What is the SMILES notation for tert-butyl (3S)-3-hydroxy-6-oxohexanoate?
The canonical SMILES for tert-butyl (3S)-3-hydroxy-6-oxohexanoate is CC(C)(C)OC(=O)C[C@@H](O)CCC=O.
What is the InChIKey of tert-butyl (3S)-3-hydroxy-6-oxohexanoate?
The InChIKey is JUHVBCQOXFCRGX-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18O4/c1-10(2,3)14-9(13)7-8(12)5-4-6-11/h6,8,12H,4-5,7H2,1-3H3/t8-/m0/s1.
What are the key properties of tert-butyl (3S)-3-hydroxy-6-oxohexanoate?
tert-butyl (3S)-3-hydroxy-6-oxohexanoate has a molecular weight of 202.25 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-hydroxy-6-oxohexanoate is sourced from PubChem (CID 166706842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).