methyl 2-acetyl-2-hydroxypent-4-enoate

C8H12O4 — CID 11041168

IUPACmethyl 2-acetyl-2-hydroxypent-4-enoate
SMILESC=CCC(O)(C(C)=O)C(=O)OC
InChIInChI=1S/C8H12O4/c1-4-5-8(11,6(2)9)7(10)12-3/h4,11H,1,5H2,2-3H3
InChIKeyCDHNSQOHOYKSSN-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.06
Rot. Bonds4

About methyl 2-acetyl-2-hydroxypent-4-enoate

methyl 2-acetyl-2-hydroxypent-4-enoate (PubChem CID 11041168) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl 2-acetyl-2-hydroxypent-4-enoate.

Molecular Properties

Compound Namemethyl 2-acetyl-2-hydroxypent-4-enoate
PubChem CID11041168
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl 2-acetyl-2-hydroxypent-4-enoate
SMILESC=CCC(O)(C(C)=O)C(=O)OC
InChIInChI=1S/C8H12O4/c1-4-5-8(11,6(2)9)7(10)12-3/h4,11H,1,5H2,2-3H3
InChIKeyCDHNSQOHOYKSSN-UHFFFAOYSA-N
XLogP0.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 102490553
2,2,2-trifluoroethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 71606330
1,6-Heptadiene-4-carboxylic acid, 4-hydroxy-, ethyl ester
CID 549745
methyl (2S)-2-hydroxy-2-(hydroxymethyl)pent-4-enoate
CID 101271098
methyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 102490551
2-Carboxy-2-acetylfurane
CID 129694639
methyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 71606328
2-methoxyethyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 71606331
2-Hydroxy-3-oxo-2-prop-2-enoylpent-4-enoic acid;hydroxy(oxo)titanium
CID 20539754
methyl (2S)-2-acetyl-2-hydroxyhex-4-enoate
CID 53999646
(2S)-2-hydroxy-2-(2-methylpropanoyl)pent-4-enoic acid
CID 54139067
methyl (E,2S)-2-acetyl-2-hydroxyhex-4-enoate
CID 58630831

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-2-hydroxypent-4-enoate?
The IUPAC name of methyl 2-acetyl-2-hydroxypent-4-enoate (CID 11041168) is methyl 2-acetyl-2-hydroxypent-4-enoate.
What is the SMILES notation for methyl 2-acetyl-2-hydroxypent-4-enoate?
The canonical SMILES for methyl 2-acetyl-2-hydroxypent-4-enoate is C=CCC(O)(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyl-2-hydroxypent-4-enoate?
The InChIKey is CDHNSQOHOYKSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-5-8(11,6(2)9)7(10)12-3/h4,11H,1,5H2,2-3H3.
What are the key properties of methyl 2-acetyl-2-hydroxypent-4-enoate?
methyl 2-acetyl-2-hydroxypent-4-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-2-hydroxypent-4-enoate is sourced from PubChem (CID 11041168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).