methyl (2S)-2-hydroxy-2-(hydroxymethyl)pent-4-enoate

C7H12O4 — CID 101271098

IUPACmethyl (2S)-2-hydroxy-2-(hydroxymethyl)pent-4-enoate
SMILESC=CC[C@](O)(CO)C(=O)OC
InChIInChI=1S/C7H12O4/c1-3-4-7(10,5-8)6(9)11-2/h3,8,10H,1,4-5H2,2H3/t7-/m0/s1
InChIKeyCPHXVTZDJNQEJS-ZETCQYMHSA-N
MW160.17 g/mol
LogP-0.54
Rot. Bonds4

About methyl (2S)-2-hydroxy-2-(hydroxymethyl)pent-4-enoate

methyl (2S)-2-hydroxy-2-(hydroxymethyl)pent-4-enoate (PubChem CID 101271098) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-2-(hydroxymethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-2-(hydroxymethyl)pent-4-enoate
PubChem CID101271098
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Namemethyl (2S)-2-hydroxy-2-(hydroxymethyl)pent-4-enoate
SMILESC=CC[C@](O)(CO)C(=O)OC
InChIInChI=1S/C7H12O4/c1-3-4-7(10,5-8)6(9)11-2/h3,8,10H,1,4-5H2,2H3/t7-/m0/s1
InChIKeyCPHXVTZDJNQEJS-ZETCQYMHSA-N
XLogP-0.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.54
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 2-hydroxy-2-methylpent-4-enoate
CID 10909832
Methyl 2-hydroxy-2-methylpent-4-enoate
CID 24978338
Monoallyl glycerol ether
CID 76225790
2-Hydroxymethylfurancarboxylic acid
CID 90266186
methyl (2S)-2-hydroxy-2-methylpent-4-enoate
CID 121266457
methyl (2S,3R)-2-hydroxy-3-methylpent-4-enoate
CID 13070183
methyl (3R)-2-hydroxy-3-methylpent-4-enoate
CID 134904636
methyl (3S)-2-hydroxy-3-methylpent-4-enoate
CID 134979067
Ethyl 2-ethyl-3-hydroxy-2-methoxypent-4-enoate
CID 146164314
Methyl 2-hydroxy-3-methylpent-4-enoate
CID 356030
3H-furan-2,2-dicarboxylic acid
CID 18952475
Prop-2-enyl 2-hydroxy-2-(hydroxymethyl)pent-4-enoate
CID 20097429

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-2-(hydroxymethyl)pent-4-enoate?
The IUPAC name of methyl (2S)-2-hydroxy-2-(hydroxymethyl)pent-4-enoate (CID 101271098) is methyl (2S)-2-hydroxy-2-(hydroxymethyl)pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-hydroxy-2-(hydroxymethyl)pent-4-enoate?
The canonical SMILES for methyl (2S)-2-hydroxy-2-(hydroxymethyl)pent-4-enoate is C=CC[C@](O)(CO)C(=O)OC.
What is the InChIKey of methyl (2S)-2-hydroxy-2-(hydroxymethyl)pent-4-enoate?
The InChIKey is CPHXVTZDJNQEJS-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H12O4/c1-3-4-7(10,5-8)6(9)11-2/h3,8,10H,1,4-5H2,2H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-hydroxy-2-(hydroxymethyl)pent-4-enoate?
methyl (2S)-2-hydroxy-2-(hydroxymethyl)pent-4-enoate has a molecular weight of 160.17 g/mol, XLogP of -0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-2-(hydroxymethyl)pent-4-enoate is sourced from PubChem (CID 101271098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).