tert-butyl (2E,5S,6R)-5-hydroxy-6-methylocta-2,7-dienoate

C13H22O3 — CID 10704444

IUPACtert-butyl (2E,5S,6R)-5-hydroxy-6-methylocta-2,7-dienoate
SMILESC=C[C@@H](C)[C@@H](O)C/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O3/c1-6-10(2)11(14)8-7-9-12(15)16-13(3,4)5/h6-7,9-11,14H,1,8H2,2-5H3/b9-7+/t10-,11+/m1/s1
InChIKeyUEKMXNXYIJFREH-HDNGXNTCSA-N
MW226.32 g/mol
LogP2.46
Rot. Bonds5

About tert-butyl (2E,5S,6R)-5-hydroxy-6-methylocta-2,7-dienoate

tert-butyl (2E,5S,6R)-5-hydroxy-6-methylocta-2,7-dienoate (PubChem CID 10704444) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (2E,5S,6R)-5-hydroxy-6-methylocta-2,7-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,5S,6R)-5-hydroxy-6-methylocta-2,7-dienoate
PubChem CID10704444
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nametert-butyl (2E,5S,6R)-5-hydroxy-6-methylocta-2,7-dienoate
SMILESC=C[C@@H](C)[C@@H](O)C/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O3/c1-6-10(2)11(14)8-7-9-12(15)16-13(3,4)5/h6-7,9-11,14H,1,8H2,2-5H3/b9-7+/t10-,11+/m1/s1
InChIKeyUEKMXNXYIJFREH-HDNGXNTCSA-N
XLogP2.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,5S,6R)-5-hydroxy-6-methylocta-2,7-dienoate?
The IUPAC name of tert-butyl (2E,5S,6R)-5-hydroxy-6-methylocta-2,7-dienoate (CID 10704444) is tert-butyl (2E,5S,6R)-5-hydroxy-6-methylocta-2,7-dienoate.
What is the SMILES notation for tert-butyl (2E,5S,6R)-5-hydroxy-6-methylocta-2,7-dienoate?
The canonical SMILES for tert-butyl (2E,5S,6R)-5-hydroxy-6-methylocta-2,7-dienoate is C=C[C@@H](C)[C@@H](O)C/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E,5S,6R)-5-hydroxy-6-methylocta-2,7-dienoate?
The InChIKey is UEKMXNXYIJFREH-HDNGXNTCSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-10(2)11(14)8-7-9-12(15)16-13(3,4)5/h6-7,9-11,14H,1,8H2,2-5H3/b9-7+/t10-,11+/m1/s1.
What are the key properties of tert-butyl (2E,5S,6R)-5-hydroxy-6-methylocta-2,7-dienoate?
tert-butyl (2E,5S,6R)-5-hydroxy-6-methylocta-2,7-dienoate has a molecular weight of 226.32 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,5S,6R)-5-hydroxy-6-methylocta-2,7-dienoate is sourced from PubChem (CID 10704444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).