tert-butyl (E,4R,5R)-4,5-dihydroxyhex-2-enoate

C10H18O4 — CID 102465329

IUPACtert-butyl (E,4R,5R)-4,5-dihydroxyhex-2-enoate
SMILESC[C@@H](O)[C@H](O)/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C10H18O4/c1-7(11)8(12)5-6-9(13)14-10(2,3)4/h5-8,11-12H,1-4H3/b6-5+/t7-,8-/m1/s1
InChIKeyJXPKSDKKUSPCRM-ZZTMBZGHSA-N
MW202.25 g/mol
LogP0.63
Rot. Bonds3

About tert-butyl (E,4R,5R)-4,5-dihydroxyhex-2-enoate

tert-butyl (E,4R,5R)-4,5-dihydroxyhex-2-enoate (PubChem CID 102465329) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is tert-butyl (E,4R,5R)-4,5-dihydroxyhex-2-enoate.

Molecular Properties

Compound Nametert-butyl (E,4R,5R)-4,5-dihydroxyhex-2-enoate
PubChem CID102465329
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Nametert-butyl (E,4R,5R)-4,5-dihydroxyhex-2-enoate
SMILESC[C@@H](O)[C@H](O)/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C10H18O4/c1-7(11)8(12)5-6-9(13)14-10(2,3)4/h5-8,11-12H,1-4H3/b6-5+/t7-,8-/m1/s1
InChIKeyJXPKSDKKUSPCRM-ZZTMBZGHSA-N
XLogP0.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,4R,5R)-4,5-dihydroxyhex-2-enoate?
The IUPAC name of tert-butyl (E,4R,5R)-4,5-dihydroxyhex-2-enoate (CID 102465329) is tert-butyl (E,4R,5R)-4,5-dihydroxyhex-2-enoate.
What is the SMILES notation for tert-butyl (E,4R,5R)-4,5-dihydroxyhex-2-enoate?
The canonical SMILES for tert-butyl (E,4R,5R)-4,5-dihydroxyhex-2-enoate is C[C@@H](O)[C@H](O)/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,4R,5R)-4,5-dihydroxyhex-2-enoate?
The InChIKey is JXPKSDKKUSPCRM-ZZTMBZGHSA-N. The full InChI is InChI=1S/C10H18O4/c1-7(11)8(12)5-6-9(13)14-10(2,3)4/h5-8,11-12H,1-4H3/b6-5+/t7-,8-/m1/s1.
What are the key properties of tert-butyl (E,4R,5R)-4,5-dihydroxyhex-2-enoate?
tert-butyl (E,4R,5R)-4,5-dihydroxyhex-2-enoate has a molecular weight of 202.25 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,4R,5R)-4,5-dihydroxyhex-2-enoate is sourced from PubChem (CID 102465329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).