tert-butyl (3R)-3-hydroxyhex-5-enoate

C10H18O3 — CID 11171417

IUPACtert-butyl (3R)-3-hydroxyhex-5-enoate
SMILESC=CC[C@@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O3/c1-5-6-8(11)7-9(12)13-10(2,3)4/h5,8,11H,1,6-7H2,2-4H3/t8-/m1/s1
InChIKeyKPVDTVYTDAZMOQ-MRVPVSSYSA-N
MW186.25 g/mol
LogP1.66
Rot. Bonds4

About tert-butyl (3R)-3-hydroxyhex-5-enoate

tert-butyl (3R)-3-hydroxyhex-5-enoate (PubChem CID 11171417) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is tert-butyl (3R)-3-hydroxyhex-5-enoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-hydroxyhex-5-enoate
PubChem CID11171417
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nametert-butyl (3R)-3-hydroxyhex-5-enoate
SMILESC=CC[C@@H](O)CC(=O)OC(C)(C)C
InChIInChI=1S/C10H18O3/c1-5-6-8(11)7-9(12)13-10(2,3)4/h5,8,11H,1,6-7H2,2-4H3/t8-/m1/s1
InChIKeyKPVDTVYTDAZMOQ-MRVPVSSYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-hydroxyhex-5-enoate?
The IUPAC name of tert-butyl (3R)-3-hydroxyhex-5-enoate (CID 11171417) is tert-butyl (3R)-3-hydroxyhex-5-enoate.
What is the SMILES notation for tert-butyl (3R)-3-hydroxyhex-5-enoate?
The canonical SMILES for tert-butyl (3R)-3-hydroxyhex-5-enoate is C=CC[C@@H](O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-3-hydroxyhex-5-enoate?
The InChIKey is KPVDTVYTDAZMOQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-6-8(11)7-9(12)13-10(2,3)4/h5,8,11H,1,6-7H2,2-4H3/t8-/m1/s1.
What are the key properties of tert-butyl (3R)-3-hydroxyhex-5-enoate?
tert-butyl (3R)-3-hydroxyhex-5-enoate has a molecular weight of 186.25 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-hydroxyhex-5-enoate is sourced from PubChem (CID 11171417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).