2-(hydroxymethyl)-3-oxopent-4-enoic acid

C6H8O4 — CID 23212877

IUPAC2-(hydroxymethyl)-3-oxopent-4-enoic acid
SMILESC=CC(=O)C(CO)C(=O)O
InChIInChI=1S/C6H8O4/c1-2-5(8)4(3-7)6(9)10/h2,4,7H,1,3H2,(H,9,10)
InChIKeyYUOSYQRVVFVWPJ-UHFFFAOYSA-N
MW144.13 g/mol
LogP-0.57
Rot. Bonds4

About 2-(hydroxymethyl)-3-oxopent-4-enoic acid

2-(hydroxymethyl)-3-oxopent-4-enoic acid (PubChem CID 23212877) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 2-(hydroxymethyl)-3-oxopent-4-enoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-3-oxopent-4-enoic acid
PubChem CID23212877
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name2-(hydroxymethyl)-3-oxopent-4-enoic acid
SMILESC=CC(=O)C(CO)C(=O)O
InChIInChI=1S/C6H8O4/c1-2-5(8)4(3-7)6(9)10/h2,4,7H,1,3H2,(H,9,10)
InChIKeyYUOSYQRVVFVWPJ-UHFFFAOYSA-N
XLogP-0.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-butane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid)
CID 173101486
6-hydroxy-4-(2-hydroxyethyl)hex-1-en-3-one
CID 87518118
7-amino-2-prop-2-enoyldodecanoic acid
CID 175183655
2-(3-oxopent-4-enyl)propanedioic acid
CID 139725128
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid)
CID 175773611
4,5-dihydroxyocta-1,7-diene-3,6-dione
CID 88509439
dodecakis(ethane-1,2-diol);tridecakis(prop-2-enoic acid)
CID 173073218
ethane-1,2-diol;tetrakis(prop-2-enoic acid)
CID 157215005
(2R)-2,3-dimethylbutanoic acid;(4R)-4,5-dimethylhex-1-en-3-one
CID 158678259
2-ethylpropane-1,3-diol;bis(prop-2-enoic acid)
CID 87649456
2-amino-3-(hydroxymethyl)-4-oxo-4-prop-2-enoxybutanoic acid
CID 174428685
(2S)-3-hydroxy-2-[methyl(prop-2-enoyl)amino]propanoic acid
CID 176549351

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-3-oxopent-4-enoic acid?
The IUPAC name of 2-(hydroxymethyl)-3-oxopent-4-enoic acid (CID 23212877) is 2-(hydroxymethyl)-3-oxopent-4-enoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-3-oxopent-4-enoic acid?
The canonical SMILES for 2-(hydroxymethyl)-3-oxopent-4-enoic acid is C=CC(=O)C(CO)C(=O)O.
What is the InChIKey of 2-(hydroxymethyl)-3-oxopent-4-enoic acid?
The InChIKey is YUOSYQRVVFVWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-2-5(8)4(3-7)6(9)10/h2,4,7H,1,3H2,(H,9,10).
What are the key properties of 2-(hydroxymethyl)-3-oxopent-4-enoic acid?
2-(hydroxymethyl)-3-oxopent-4-enoic acid has a molecular weight of 144.13 g/mol, XLogP of -0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-3-oxopent-4-enoic acid is sourced from PubChem (CID 23212877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).