tert-butyl 3-hydroxy-2-prop-2-enylpent-4-enoate

C12H20O3 — CID 23372209

IUPACtert-butyl 3-hydroxy-2-prop-2-enylpent-4-enoate
SMILESC=CCC(C(=O)OC(C)(C)C)C(O)C=C
InChIInChI=1S/C12H20O3/c1-6-8-9(10(13)7-2)11(14)15-12(3,4)5/h6-7,9-10,13H,1-2,8H2,3-5H3
InChIKeyQPWVZFWAMMKWNX-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.07
Rot. Bonds5

About tert-butyl 3-hydroxy-2-prop-2-enylpent-4-enoate

tert-butyl 3-hydroxy-2-prop-2-enylpent-4-enoate (PubChem CID 23372209) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-2-prop-2-enylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-2-prop-2-enylpent-4-enoate
PubChem CID23372209
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nametert-butyl 3-hydroxy-2-prop-2-enylpent-4-enoate
SMILESC=CCC(C(=O)OC(C)(C)C)C(O)C=C
InChIInChI=1S/C12H20O3/c1-6-8-9(10(13)7-2)11(14)15-12(3,4)5/h6-7,9-10,13H,1-2,8H2,3-5H3
InChIKeyQPWVZFWAMMKWNX-UHFFFAOYSA-N
XLogP2.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.07
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 3-hydroxy-2-prop-2-enylpent-4-enoate?
The IUPAC name of tert-butyl 3-hydroxy-2-prop-2-enylpent-4-enoate (CID 23372209) is tert-butyl 3-hydroxy-2-prop-2-enylpent-4-enoate.
What is the SMILES notation for tert-butyl 3-hydroxy-2-prop-2-enylpent-4-enoate?
The canonical SMILES for tert-butyl 3-hydroxy-2-prop-2-enylpent-4-enoate is C=CCC(C(=O)OC(C)(C)C)C(O)C=C.
What is the InChIKey of tert-butyl 3-hydroxy-2-prop-2-enylpent-4-enoate?
The InChIKey is QPWVZFWAMMKWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-6-8-9(10(13)7-2)11(14)15-12(3,4)5/h6-7,9-10,13H,1-2,8H2,3-5H3.
What are the key properties of tert-butyl 3-hydroxy-2-prop-2-enylpent-4-enoate?
tert-butyl 3-hydroxy-2-prop-2-enylpent-4-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-2-prop-2-enylpent-4-enoate is sourced from PubChem (CID 23372209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).