ethyl 3-hydroxy-2-(hydroxymethyl)pent-4-enoate

C8H14O4 — CID 138975863

IUPACethyl 3-hydroxy-2-(hydroxymethyl)pent-4-enoate
SMILESC=CC(O)C(CO)C(=O)OCC
InChIInChI=1S/C8H14O4/c1-3-7(10)6(5-9)8(11)12-4-2/h3,6-7,9-10H,1,4-5H2,2H3
InChIKeyIKVZORUHJXPHBY-UHFFFAOYSA-N
MW174.20 g/mol
LogP-0.30
Rot. Bonds5

About ethyl 3-hydroxy-2-(hydroxymethyl)pent-4-enoate

ethyl 3-hydroxy-2-(hydroxymethyl)pent-4-enoate (PubChem CID 138975863) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-(hydroxymethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-(hydroxymethyl)pent-4-enoate
PubChem CID138975863
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Nameethyl 3-hydroxy-2-(hydroxymethyl)pent-4-enoate
SMILESC=CC(O)C(CO)C(=O)OCC
InChIInChI=1S/C8H14O4/c1-3-7(10)6(5-9)8(11)12-4-2/h3,6-7,9-10H,1,4-5H2,2H3
InChIKeyIKVZORUHJXPHBY-UHFFFAOYSA-N
XLogP-0.30
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-hydroxypent-4-enoate
CID 545575
tert-butyl (R)-3-hydroxypent-4-enoate
CID 10975952
Tert-butyl 3-hydroxypent-4-enoate
CID 11769016
3-Hydroxy-4-hexenoic acid, ethyl ester
CID 5462990
4-Pentenoic acid, 2-[(1S)-1-hydroxyethyl]-, ethyl ester, (2S)-
CID 10241258
Ethyl 2-[1-(3-hydroxypropoxy)ethyl]-4-pentenoate
CID 14915897
4-Pentenoic acid, 3-hydroxy-2,2-dimethyl-, ethyl ester
CID 11321232
Methyl 3-Hydroxy-4-pentenoate
CID 12740494
Ethyl 2-ethyl-3-hydroxypent-4-enoate
CID 18539688
Tert-butyl 3-hydroxy-2-methylpent-4-enoate
CID 23372215
3-Hydroxy-2-methylpent-4-enoic acid
CID 335012
4-Hexenoic acid, 3-hydroxy-2-methyl-, methyl ester, (R*,R*)-
CID 5368117

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-(hydroxymethyl)pent-4-enoate?
The IUPAC name of ethyl 3-hydroxy-2-(hydroxymethyl)pent-4-enoate (CID 138975863) is ethyl 3-hydroxy-2-(hydroxymethyl)pent-4-enoate.
What is the SMILES notation for ethyl 3-hydroxy-2-(hydroxymethyl)pent-4-enoate?
The canonical SMILES for ethyl 3-hydroxy-2-(hydroxymethyl)pent-4-enoate is C=CC(O)C(CO)C(=O)OCC.
What is the InChIKey of ethyl 3-hydroxy-2-(hydroxymethyl)pent-4-enoate?
The InChIKey is IKVZORUHJXPHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-3-7(10)6(5-9)8(11)12-4-2/h3,6-7,9-10H,1,4-5H2,2H3.
What are the key properties of ethyl 3-hydroxy-2-(hydroxymethyl)pent-4-enoate?
ethyl 3-hydroxy-2-(hydroxymethyl)pent-4-enoate has a molecular weight of 174.20 g/mol, XLogP of -0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-(hydroxymethyl)pent-4-enoate is sourced from PubChem (CID 138975863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).