tert-butyl 3-hydroxypent-4-enoate

C9H16O3 — CID 11769016

IUPACtert-butyl 3-hydroxypent-4-enoate
SMILESC=CC(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C9H16O3/c1-5-7(10)6-8(11)12-9(2,3)4/h5,7,10H,1,6H2,2-4H3
InChIKeyOBFPCKWYDQCBHO-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.27
Rot. Bonds3

About tert-butyl 3-hydroxypent-4-enoate

tert-butyl 3-hydroxypent-4-enoate (PubChem CID 11769016) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is tert-butyl 3-hydroxypent-4-enoate.

Molecular Properties

Compound Nametert-butyl 3-hydroxypent-4-enoate
PubChem CID11769016
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nametert-butyl 3-hydroxypent-4-enoate
SMILESC=CC(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C9H16O3/c1-5-7(10)6-8(11)12-9(2,3)4/h5,7,10H,1,6H2,2-4H3
InChIKeyOBFPCKWYDQCBHO-UHFFFAOYSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.27
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-hydroxypent-4-enoate?
The IUPAC name of tert-butyl 3-hydroxypent-4-enoate (CID 11769016) is tert-butyl 3-hydroxypent-4-enoate.
What is the SMILES notation for tert-butyl 3-hydroxypent-4-enoate?
The canonical SMILES for tert-butyl 3-hydroxypent-4-enoate is C=CC(O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxypent-4-enoate?
The InChIKey is OBFPCKWYDQCBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-7(10)6-8(11)12-9(2,3)4/h5,7,10H,1,6H2,2-4H3.
What are the key properties of tert-butyl 3-hydroxypent-4-enoate?
tert-butyl 3-hydroxypent-4-enoate has a molecular weight of 172.22 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxypent-4-enoate is sourced from PubChem (CID 11769016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).