tert-butyl (E)-3-hydroxy-2-prop-2-enylhex-4-enoate

C13H22O3 — CID 23372214

IUPACtert-butyl (E)-3-hydroxy-2-prop-2-enylhex-4-enoate
SMILESC=CCC(C(=O)OC(C)(C)C)C(O)/C=C/C
InChIInChI=1S/C13H22O3/c1-6-8-10(11(14)9-7-2)12(15)16-13(3,4)5/h6-7,9-11,14H,1,8H2,2-5H3/b9-7+
InChIKeyJZKIGIGNIZDQHS-VQHVLOKHSA-N
MW226.32 g/mol
LogP2.46
Rot. Bonds5

About tert-butyl (E)-3-hydroxy-2-prop-2-enylhex-4-enoate

tert-butyl (E)-3-hydroxy-2-prop-2-enylhex-4-enoate (PubChem CID 23372214) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (E)-3-hydroxy-2-prop-2-enylhex-4-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-hydroxy-2-prop-2-enylhex-4-enoate
PubChem CID23372214
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nametert-butyl (E)-3-hydroxy-2-prop-2-enylhex-4-enoate
SMILESC=CCC(C(=O)OC(C)(C)C)C(O)/C=C/C
InChIInChI=1S/C13H22O3/c1-6-8-10(11(14)9-7-2)12(15)16-13(3,4)5/h6-7,9-11,14H,1,8H2,2-5H3/b9-7+
InChIKeyJZKIGIGNIZDQHS-VQHVLOKHSA-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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-hydroxy-2-prop-2-enylhex-4-enoate?
The IUPAC name of tert-butyl (E)-3-hydroxy-2-prop-2-enylhex-4-enoate (CID 23372214) is tert-butyl (E)-3-hydroxy-2-prop-2-enylhex-4-enoate.
What is the SMILES notation for tert-butyl (E)-3-hydroxy-2-prop-2-enylhex-4-enoate?
The canonical SMILES for tert-butyl (E)-3-hydroxy-2-prop-2-enylhex-4-enoate is C=CCC(C(=O)OC(C)(C)C)C(O)/C=C/C.
What is the InChIKey of tert-butyl (E)-3-hydroxy-2-prop-2-enylhex-4-enoate?
The InChIKey is JZKIGIGNIZDQHS-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H22O3/c1-6-8-10(11(14)9-7-2)12(15)16-13(3,4)5/h6-7,9-11,14H,1,8H2,2-5H3/b9-7+.
What are the key properties of tert-butyl (E)-3-hydroxy-2-prop-2-enylhex-4-enoate?
tert-butyl (E)-3-hydroxy-2-prop-2-enylhex-4-enoate 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 (E)-3-hydroxy-2-prop-2-enylhex-4-enoate is sourced from PubChem (CID 23372214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).