methyl 3-ethenyl-2-hydroxy-2-methylpent-4-enoate

C9H14O3 — CID 134907128

IUPACmethyl 3-ethenyl-2-hydroxy-2-methylpent-4-enoate
SMILESC=CC(C=C)C(C)(O)C(=O)OC
InChIInChI=1S/C9H14O3/c1-5-7(6-2)9(3,11)8(10)12-4/h5-7,11H,1-2H2,3-4H3
InChIKeySIGNFYLYTGTVIJ-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.90
Rot. Bonds4

About methyl 3-ethenyl-2-hydroxy-2-methylpent-4-enoate

methyl 3-ethenyl-2-hydroxy-2-methylpent-4-enoate (PubChem CID 134907128) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 3-ethenyl-2-hydroxy-2-methylpent-4-enoate.

Molecular Properties

Compound Namemethyl 3-ethenyl-2-hydroxy-2-methylpent-4-enoate
PubChem CID134907128
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl 3-ethenyl-2-hydroxy-2-methylpent-4-enoate
SMILESC=CC(C=C)C(C)(O)C(=O)OC
InChIInChI=1S/C9H14O3/c1-5-7(6-2)9(3,11)8(10)12-4/h5-7,11H,1-2H2,3-4H3
InChIKeySIGNFYLYTGTVIJ-UHFFFAOYSA-N
XLogP0.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.90
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 2-hydroxy-2-methylpent-4-enoate
CID 10909832
Methyl 2-hydroxy-2-(trifluoromethyl)-4-pentenoate
CID 13812620
Methyl 2-hydroxy-2-methylpent-4-enoate
CID 24978338
methyl (2S)-2-hydroxy-2-methylpent-4-enoate
CID 121266457
Ethyl 2-hydroxy-2-(trifluoromethyl)pent-4-enoate
CID 141205294
3-Methylbutyl 2-fluoro-2-hydroxypent-4-enoate
CID 174703814
1,6-Heptadiene-4-carboxylic acid, 4-hydroxy-, ethyl ester
CID 549745
ethyl (2S,3S)-2-hydroxy-2,3-dimethylpent-4-enoate
CID 10975951
methyl (2S,3R)-2-hydroxy-3-methylpent-4-enoate
CID 13070183
methyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 102490551
methyl (3R)-2-hydroxy-3-methylpent-4-enoate
CID 134904636
propan-2-yl (2S,3R)-2-hydroxy-3-methylpent-4-enoate
CID 134916290

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethenyl-2-hydroxy-2-methylpent-4-enoate?
The IUPAC name of methyl 3-ethenyl-2-hydroxy-2-methylpent-4-enoate (CID 134907128) is methyl 3-ethenyl-2-hydroxy-2-methylpent-4-enoate.
What is the SMILES notation for methyl 3-ethenyl-2-hydroxy-2-methylpent-4-enoate?
The canonical SMILES for methyl 3-ethenyl-2-hydroxy-2-methylpent-4-enoate is C=CC(C=C)C(C)(O)C(=O)OC.
What is the InChIKey of methyl 3-ethenyl-2-hydroxy-2-methylpent-4-enoate?
The InChIKey is SIGNFYLYTGTVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-7(6-2)9(3,11)8(10)12-4/h5-7,11H,1-2H2,3-4H3.
What are the key properties of methyl 3-ethenyl-2-hydroxy-2-methylpent-4-enoate?
methyl 3-ethenyl-2-hydroxy-2-methylpent-4-enoate has a molecular weight of 170.21 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethenyl-2-hydroxy-2-methylpent-4-enoate is sourced from PubChem (CID 134907128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).