2-hydroxyethyl 3-oxo-2-propan-2-ylidenepent-4-enoate

C10H14O4 — CID 87410832

IUPAC2-hydroxyethyl 3-oxo-2-propan-2-ylidenepent-4-enoate
SMILESC=CC(=O)C(C(=O)OCCO)=C(C)C
InChIInChI=1S/C10H14O4/c1-4-8(12)9(7(2)3)10(13)14-6-5-11/h4,11H,1,5-6H2,2-3H3
InChIKeyXKDBXFGLWPYYRV-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.61
Rot. Bonds5

About 2-hydroxyethyl 3-oxo-2-propan-2-ylidenepent-4-enoate

2-hydroxyethyl 3-oxo-2-propan-2-ylidenepent-4-enoate (PubChem CID 87410832) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-hydroxyethyl 3-oxo-2-propan-2-ylidenepent-4-enoate.

Molecular Properties

Compound Name2-hydroxyethyl 3-oxo-2-propan-2-ylidenepent-4-enoate
PubChem CID87410832
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-hydroxyethyl 3-oxo-2-propan-2-ylidenepent-4-enoate
SMILESC=CC(=O)C(C(=O)OCCO)=C(C)C
InChIInChI=1S/C10H14O4/c1-4-8(12)9(7(2)3)10(13)14-6-5-11/h4,11H,1,5-6H2,2-3H3
InChIKeyXKDBXFGLWPYYRV-UHFFFAOYSA-N
XLogP0.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 2,3-dimethylpenta-2,4-dienoate
CID 175185159
2-hydroxyethyl 2-methylprop-2-enoate;octakis(prop-1-ene)
CID 173395322
2-buta-1,3-dien-2-yloxyethanol;2-hydroxyethyl 2-methylprop-2-enoate
CID 163613282
1-O-(2-hydroxyethyl) 4-O-prop-2-enoyl (Z)-2-methylbut-2-enedioate
CID 174472902
2-hydroxyethyl 2-methylhexa-2,5-dienoate
CID 57086729
2-hydroxyethyl prop-2-enoate;hexakis(prop-1-ene)
CID 173070225
2-hydroxyethyl 2-methylprop-2-enoate;prop-2-enyl acetate
CID 175328029
2-hydroxyethyl 3-ethoxy-2-methylprop-2-enoate
CID 173011903
3-hydroxypropyl 3-hydroxy-2-methyl-4-oxohexa-2,5-dienoate;prop-2-enoic acid
CID 174825638
2-hydroxyethyl prop-2-enoate;hydroxymethyl 2-methylprop-2-enoate
CID 159156853
2-hydroxyethyl 4-amino-2-methylhexa-2,5-dienoate
CID 57245444
2-hydroxyethyl 2-methylprop-2-enoate;phosphorous acid
CID 162067648

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 3-oxo-2-propan-2-ylidenepent-4-enoate?
The IUPAC name of 2-hydroxyethyl 3-oxo-2-propan-2-ylidenepent-4-enoate (CID 87410832) is 2-hydroxyethyl 3-oxo-2-propan-2-ylidenepent-4-enoate.
What is the SMILES notation for 2-hydroxyethyl 3-oxo-2-propan-2-ylidenepent-4-enoate?
The canonical SMILES for 2-hydroxyethyl 3-oxo-2-propan-2-ylidenepent-4-enoate is C=CC(=O)C(C(=O)OCCO)=C(C)C.
What is the InChIKey of 2-hydroxyethyl 3-oxo-2-propan-2-ylidenepent-4-enoate?
The InChIKey is XKDBXFGLWPYYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-8(12)9(7(2)3)10(13)14-6-5-11/h4,11H,1,5-6H2,2-3H3.
What are the key properties of 2-hydroxyethyl 3-oxo-2-propan-2-ylidenepent-4-enoate?
2-hydroxyethyl 3-oxo-2-propan-2-ylidenepent-4-enoate has a molecular weight of 198.22 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3-oxo-2-propan-2-ylidenepent-4-enoate is sourced from PubChem (CID 87410832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).