ethyl 3-hydroxypent-4-enoate

C7H12O3 — CID 545575

IUPACethyl 3-hydroxypent-4-enoate
SMILESC=CC(O)CC(=O)OCC
InChIInChI=1S/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3,6,8H,1,4-5H2,2H3
InChIKeyQTFCTAJBDSTPSR-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.49
Rot. Bonds4

About ethyl 3-hydroxypent-4-enoate

ethyl 3-hydroxypent-4-enoate (PubChem CID 545575) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is ethyl 3-hydroxypent-4-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxypent-4-enoate
PubChem CID545575
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Nameethyl 3-hydroxypent-4-enoate
SMILESC=CC(O)CC(=O)OCC
InChIInChI=1S/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3,6,8H,1,4-5H2,2H3
InChIKeyQTFCTAJBDSTPSR-UHFFFAOYSA-N
XLogP0.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.49
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 ethyl 3-hydroxypent-4-enoate?
The IUPAC name of ethyl 3-hydroxypent-4-enoate (CID 545575) is ethyl 3-hydroxypent-4-enoate.
What is the SMILES notation for ethyl 3-hydroxypent-4-enoate?
The canonical SMILES for ethyl 3-hydroxypent-4-enoate is C=CC(O)CC(=O)OCC.
What is the InChIKey of ethyl 3-hydroxypent-4-enoate?
The InChIKey is QTFCTAJBDSTPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3,6,8H,1,4-5H2,2H3.
What are the key properties of ethyl 3-hydroxypent-4-enoate?
ethyl 3-hydroxypent-4-enoate has a molecular weight of 144.17 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxypent-4-enoate is sourced from PubChem (CID 545575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).