2-hydroxyethyl 2-formylpent-4-enoate

C8H12O4 — CID 57299471

IUPAC2-hydroxyethyl 2-formylpent-4-enoate
SMILESC=CCC(C=O)C(=O)OCCO
InChIInChI=1S/C8H12O4/c1-2-3-7(6-10)8(11)12-5-4-9/h2,6-7,9H,1,3-5H2
InChIKeyKHNKKEYQFMVRQB-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.09
Rot. Bonds6

About 2-hydroxyethyl 2-formylpent-4-enoate

2-hydroxyethyl 2-formylpent-4-enoate (PubChem CID 57299471) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-hydroxyethyl 2-formylpent-4-enoate.

Molecular Properties

Compound Name2-hydroxyethyl 2-formylpent-4-enoate
PubChem CID57299471
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-hydroxyethyl 2-formylpent-4-enoate
SMILESC=CCC(C=O)C(=O)OCCO
InChIInChI=1S/C8H12O4/c1-2-3-7(6-10)8(11)12-5-4-9/h2,6-7,9H,1,3-5H2
InChIKeyKHNKKEYQFMVRQB-UHFFFAOYSA-N
XLogP-0.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-formylpent-4-enoate?
The IUPAC name of 2-hydroxyethyl 2-formylpent-4-enoate (CID 57299471) is 2-hydroxyethyl 2-formylpent-4-enoate.
What is the SMILES notation for 2-hydroxyethyl 2-formylpent-4-enoate?
The canonical SMILES for 2-hydroxyethyl 2-formylpent-4-enoate is C=CCC(C=O)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 2-formylpent-4-enoate?
The InChIKey is KHNKKEYQFMVRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-3-7(6-10)8(11)12-5-4-9/h2,6-7,9H,1,3-5H2.
What are the key properties of 2-hydroxyethyl 2-formylpent-4-enoate?
2-hydroxyethyl 2-formylpent-4-enoate has a molecular weight of 172.18 g/mol, XLogP of -0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-formylpent-4-enoate is sourced from PubChem (CID 57299471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).