ethyl 3-hydroxy-2-methylpent-4-enoate

C8H14O3 — CID 12712033

IUPACethyl 3-hydroxy-2-methylpent-4-enoate
SMILESC=CC(O)C(C)C(=O)OCC
InChIInChI=1S/C8H14O3/c1-4-7(9)6(3)8(10)11-5-2/h4,6-7,9H,1,5H2,2-3H3
InChIKeyIYNHIUKQVYCJMW-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.73
Rot. Bonds4

About ethyl 3-hydroxy-2-methylpent-4-enoate

ethyl 3-hydroxy-2-methylpent-4-enoate (PubChem CID 12712033) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-methylpent-4-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-methylpent-4-enoate
PubChem CID12712033
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Nameethyl 3-hydroxy-2-methylpent-4-enoate
SMILESC=CC(O)C(C)C(=O)OCC
InChIInChI=1S/C8H14O3/c1-4-7(9)6(3)8(10)11-5-2/h4,6-7,9H,1,5H2,2-3H3
InChIKeyIYNHIUKQVYCJMW-UHFFFAOYSA-N
XLogP0.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-hydroxypent-4-enoate
CID 11769016
tert-butyl (R)-3-hydroxypent-4-enoate
CID 10975952
3-Hydroxy-4-pentenoic acid
CID 162354
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
(R)-3-Hydroxypent-4-enoic acid
CID 10844372
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-methylpent-4-enoate?
The IUPAC name of ethyl 3-hydroxy-2-methylpent-4-enoate (CID 12712033) is ethyl 3-hydroxy-2-methylpent-4-enoate.
What is the SMILES notation for ethyl 3-hydroxy-2-methylpent-4-enoate?
The canonical SMILES for ethyl 3-hydroxy-2-methylpent-4-enoate is C=CC(O)C(C)C(=O)OCC.
What is the InChIKey of ethyl 3-hydroxy-2-methylpent-4-enoate?
The InChIKey is IYNHIUKQVYCJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-7(9)6(3)8(10)11-5-2/h4,6-7,9H,1,5H2,2-3H3.
What are the key properties of ethyl 3-hydroxy-2-methylpent-4-enoate?
ethyl 3-hydroxy-2-methylpent-4-enoate has a molecular weight of 158.20 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-methylpent-4-enoate is sourced from PubChem (CID 12712033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).