tert-butyl (2E,4R,5R)-4-hydroxy-5-(hydroxymethyl)octa-2,7-dienoate

C13H22O4 — CID 122373670

IUPACtert-butyl (2E,4R,5R)-4-hydroxy-5-(hydroxymethyl)octa-2,7-dienoate
SMILESC=CC[C@H](CO)[C@H](O)/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O4/c1-5-6-10(9-14)11(15)7-8-12(16)17-13(2,3)4/h5,7-8,10-11,14-15H,1,6,9H2,2-4H3/b8-7+/t10-,11-/m1/s1
InChIKeyYUTAEZHCGOQPKO-QSNNZYTBSA-N
MW242.31 g/mol
LogP1.43
Rot. Bonds6

About tert-butyl (2E,4R,5R)-4-hydroxy-5-(hydroxymethyl)octa-2,7-dienoate

tert-butyl (2E,4R,5R)-4-hydroxy-5-(hydroxymethyl)octa-2,7-dienoate (PubChem CID 122373670) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is tert-butyl (2E,4R,5R)-4-hydroxy-5-(hydroxymethyl)octa-2,7-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,4R,5R)-4-hydroxy-5-(hydroxymethyl)octa-2,7-dienoate
PubChem CID122373670
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nametert-butyl (2E,4R,5R)-4-hydroxy-5-(hydroxymethyl)octa-2,7-dienoate
SMILESC=CC[C@H](CO)[C@H](O)/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O4/c1-5-6-10(9-14)11(15)7-8-12(16)17-13(2,3)4/h5,7-8,10-11,14-15H,1,6,9H2,2-4H3/b8-7+/t10-,11-/m1/s1
InChIKeyYUTAEZHCGOQPKO-QSNNZYTBSA-N
XLogP1.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E,4S,5S,6R,7R,8R)-4,5,6,7,8,9-hexahydroxynon-2-enoate
CID 11808995
tert-butyl (E,4R,5R)-4,5-dihydroxyhex-2-enoate
CID 102465329
tert-butyl (2E,4R)-4-triethylsilyloxyhepta-2,6-dienoate
CID 135032781
tert-butyl prop-2-enoate;propane-1,2-diol
CID 158874239
tert-butyl (2E)-hepta-2,6-dienoate
CID 10986921
tert-butyl (2E,5S,6R)-5-hydroxy-6-methylocta-2,7-dienoate
CID 10704444
tert-butyl 2-amino-3-(2-hydroxyethyl)hex-5-enoate
CID 87732561
tert-butyl (E)-5-methylhex-2-enoate
CID 11446750
tert-butyl N-hydroxy-N-[(2S)-1-hydroxypent-4-en-2-yl]carbamate
CID 162406608
tert-butyl prop-2-enoate
CID 158231977
tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate
CID 54147338
2-prop-2-enylpropane-1,1,3-triol
CID 87898670

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,4R,5R)-4-hydroxy-5-(hydroxymethyl)octa-2,7-dienoate?
The IUPAC name of tert-butyl (2E,4R,5R)-4-hydroxy-5-(hydroxymethyl)octa-2,7-dienoate (CID 122373670) is tert-butyl (2E,4R,5R)-4-hydroxy-5-(hydroxymethyl)octa-2,7-dienoate.
What is the SMILES notation for tert-butyl (2E,4R,5R)-4-hydroxy-5-(hydroxymethyl)octa-2,7-dienoate?
The canonical SMILES for tert-butyl (2E,4R,5R)-4-hydroxy-5-(hydroxymethyl)octa-2,7-dienoate is C=CC[C@H](CO)[C@H](O)/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E,4R,5R)-4-hydroxy-5-(hydroxymethyl)octa-2,7-dienoate?
The InChIKey is YUTAEZHCGOQPKO-QSNNZYTBSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-6-10(9-14)11(15)7-8-12(16)17-13(2,3)4/h5,7-8,10-11,14-15H,1,6,9H2,2-4H3/b8-7+/t10-,11-/m1/s1.
What are the key properties of tert-butyl (2E,4R,5R)-4-hydroxy-5-(hydroxymethyl)octa-2,7-dienoate?
tert-butyl (2E,4R,5R)-4-hydroxy-5-(hydroxymethyl)octa-2,7-dienoate has a molecular weight of 242.31 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,4R,5R)-4-hydroxy-5-(hydroxymethyl)octa-2,7-dienoate is sourced from PubChem (CID 122373670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).