2-(2-hydroxyethyl)-2-methyl-3-oxopent-4-enal

C8H12O3 — CID 174983406

IUPAC2-(2-hydroxyethyl)-2-methyl-3-oxopent-4-enal
SMILESC=CC(=O)C(C)(C=O)CCO
InChIInChI=1S/C8H12O3/c1-3-7(11)8(2,6-10)4-5-9/h3,6,9H,1,4-5H2,2H3
InChIKeyWZSZGUJOOQUPKE-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.33
Rot. Bonds5

About 2-(2-hydroxyethyl)-2-methyl-3-oxopent-4-enal

2-(2-hydroxyethyl)-2-methyl-3-oxopent-4-enal (PubChem CID 174983406) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-2-methyl-3-oxopent-4-enal.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-2-methyl-3-oxopent-4-enal
PubChem CID174983406
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2-(2-hydroxyethyl)-2-methyl-3-oxopent-4-enal
SMILESC=CC(=O)C(C)(C=O)CCO
InChIInChI=1S/C8H12O3/c1-3-7(11)8(2,6-10)4-5-9/h3,6,9H,1,4-5H2,2H3
InChIKeyWZSZGUJOOQUPKE-UHFFFAOYSA-N
XLogP0.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-2-(2-hydroxyethyl)-2,4-dimethyl-3-oxopentanal
CID 123824207
2-(2-hydroxyethyl)-2-prop-2-enoylbutanedioic acid
CID 91574857
(1-hydroxy-3-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate
CID 174742052
4-(2-ethyloxiran-2-yl)-6-hydroxy-4-methylhex-1-en-3-one
CID 174640425
4,4-difluoropent-1-en-3-one
CID 89392918
CID 59070091
CID 59070091
4-[bis(2-hydroxyethyl)amino]-5-hydroxy-4,5-dimethylhex-1-en-3-one
CID 175057752
2,2-dimethylpropan-1-ol;bis(prop-2-enoic acid)
CID 175907973
4-(ethylamino)-4-methylpent-1-en-3-one
CID 116566077
3-hydroxy-3-methyl-4-oxohex-5-enoic acid
CID 174505958
(3S)-3,5-dihydroxy-3-methylpentanal
CID 131159898
calcium;ethane-1,2-diol;hydride;prop-2-enoic acid
CID 174540831

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-2-methyl-3-oxopent-4-enal?
The IUPAC name of 2-(2-hydroxyethyl)-2-methyl-3-oxopent-4-enal (CID 174983406) is 2-(2-hydroxyethyl)-2-methyl-3-oxopent-4-enal.
What is the SMILES notation for 2-(2-hydroxyethyl)-2-methyl-3-oxopent-4-enal?
The canonical SMILES for 2-(2-hydroxyethyl)-2-methyl-3-oxopent-4-enal is C=CC(=O)C(C)(C=O)CCO.
What is the InChIKey of 2-(2-hydroxyethyl)-2-methyl-3-oxopent-4-enal?
The InChIKey is WZSZGUJOOQUPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-7(11)8(2,6-10)4-5-9/h3,6,9H,1,4-5H2,2H3.
What are the key properties of 2-(2-hydroxyethyl)-2-methyl-3-oxopent-4-enal?
2-(2-hydroxyethyl)-2-methyl-3-oxopent-4-enal has a molecular weight of 156.18 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-2-methyl-3-oxopent-4-enal is sourced from PubChem (CID 174983406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).