(2S)-2-hydroxy-2-(2-methylpropanoyl)pent-4-enoic acid

C9H14O4 — CID 54139067

IUPAC(2S)-2-hydroxy-2-(2-methylpropanoyl)pent-4-enoic acid
SMILESC=CC[C@@](O)(C(=O)O)C(=O)C(C)C
InChIInChI=1S/C9H14O4/c1-4-5-9(13,8(11)12)7(10)6(2)3/h4,6,13H,1,5H2,2-3H3,(H,11,12)/t9-/m0/s1
InChIKeyNZUHZXIBJOUBMM-VIFPVBQESA-N
MW186.21 g/mol
LogP0.60
Rot. Bonds5

About (2S)-2-hydroxy-2-(2-methylpropanoyl)pent-4-enoic acid

(2S)-2-hydroxy-2-(2-methylpropanoyl)pent-4-enoic acid (PubChem CID 54139067) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-(2-methylpropanoyl)pent-4-enoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-(2-methylpropanoyl)pent-4-enoic acid
PubChem CID54139067
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(2S)-2-hydroxy-2-(2-methylpropanoyl)pent-4-enoic acid
SMILESC=CC[C@@](O)(C(=O)O)C(=O)C(C)C
InChIInChI=1S/C9H14O4/c1-4-5-9(13,8(11)12)7(10)6(2)3/h4,6,13H,1,5H2,2-3H3,(H,11,12)/t9-/m0/s1
InChIKeyNZUHZXIBJOUBMM-VIFPVBQESA-N
XLogP0.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-(2-methylpropanoyl)pent-4-enoic acid?
The IUPAC name of (2S)-2-hydroxy-2-(2-methylpropanoyl)pent-4-enoic acid (CID 54139067) is (2S)-2-hydroxy-2-(2-methylpropanoyl)pent-4-enoic acid.
What is the SMILES notation for (2S)-2-hydroxy-2-(2-methylpropanoyl)pent-4-enoic acid?
The canonical SMILES for (2S)-2-hydroxy-2-(2-methylpropanoyl)pent-4-enoic acid is C=CC[C@@](O)(C(=O)O)C(=O)C(C)C.
What is the InChIKey of (2S)-2-hydroxy-2-(2-methylpropanoyl)pent-4-enoic acid?
The InChIKey is NZUHZXIBJOUBMM-VIFPVBQESA-N. The full InChI is InChI=1S/C9H14O4/c1-4-5-9(13,8(11)12)7(10)6(2)3/h4,6,13H,1,5H2,2-3H3,(H,11,12)/t9-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-(2-methylpropanoyl)pent-4-enoic acid?
(2S)-2-hydroxy-2-(2-methylpropanoyl)pent-4-enoic acid has a molecular weight of 186.21 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-(2-methylpropanoyl)pent-4-enoic acid is sourced from PubChem (CID 54139067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).