prop-2-enoyl 2-(2-hydroxyethyl)but-2-enoate

C9H12O4 — CID 174585587

IUPACprop-2-enoyl 2-(2-hydroxyethyl)but-2-enoate
SMILESC=CC(=O)OC(=O)C(=CC)CCO
InChIInChI=1S/C9H12O4/c1-3-7(5-6-10)9(12)13-8(11)4-2/h3-4,10H,2,5-6H2,1H3
InChIKeyCNLCOGYIKUUZQD-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.57
Rot. Bonds4

About prop-2-enoyl 2-(2-hydroxyethyl)but-2-enoate

prop-2-enoyl 2-(2-hydroxyethyl)but-2-enoate (PubChem CID 174585587) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is prop-2-enoyl 2-(2-hydroxyethyl)but-2-enoate.

Molecular Properties

Compound Nameprop-2-enoyl 2-(2-hydroxyethyl)but-2-enoate
PubChem CID174585587
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameprop-2-enoyl 2-(2-hydroxyethyl)but-2-enoate
SMILESC=CC(=O)OC(=O)C(=CC)CCO
InChIInChI=1S/C9H12O4/c1-3-7(5-6-10)9(12)13-8(11)4-2/h3-4,10H,2,5-6H2,1H3
InChIKeyCNLCOGYIKUUZQD-UHFFFAOYSA-N
XLogP0.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.57
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'}

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Related Compounds

butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate
CID 87815570
prop-2-enoyl 4,7-dihydroxy-2-methylhept-2-enoate
CID 174774557
prop-2-enoyl 2-methylideneheptanoate
CID 87194277
diprop-2-enoyl pentanedioate
CID 54164041
disodium;hydride;prop-2-enoyl 2-methylbut-2-enoate
CID 173200570
prop-2-enoyl 2-methylprop-2-enoate;zinc
CID 146295420
prop-2-enoyl 2,3-dimethylbut-2-enoate
CID 87154660
butane;prop-2-enoyl 2-methylprop-2-enoate
CID 174895083
2-hydroxyethyl prop-2-enoate;hexakis(prop-1-ene)
CID 173070225
azane;prop-2-enoyl 2,3-dimethylbut-2-enoate
CID 175698195
prop-2-enoyl 2-(2,3-dihydroxypropoxy)but-2-enoate
CID 173289445
prop-2-enoyl tetradecanoate
CID 157201572

Frequently Asked Questions

What is the IUPAC name of prop-2-enoyl 2-(2-hydroxyethyl)but-2-enoate?
The IUPAC name of prop-2-enoyl 2-(2-hydroxyethyl)but-2-enoate (CID 174585587) is prop-2-enoyl 2-(2-hydroxyethyl)but-2-enoate.
What is the SMILES notation for prop-2-enoyl 2-(2-hydroxyethyl)but-2-enoate?
The canonical SMILES for prop-2-enoyl 2-(2-hydroxyethyl)but-2-enoate is C=CC(=O)OC(=O)C(=CC)CCO.
What is the InChIKey of prop-2-enoyl 2-(2-hydroxyethyl)but-2-enoate?
The InChIKey is CNLCOGYIKUUZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-3-7(5-6-10)9(12)13-8(11)4-2/h3-4,10H,2,5-6H2,1H3.
What are the key properties of prop-2-enoyl 2-(2-hydroxyethyl)but-2-enoate?
prop-2-enoyl 2-(2-hydroxyethyl)but-2-enoate has a molecular weight of 184.19 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoyl 2-(2-hydroxyethyl)but-2-enoate is sourced from PubChem (CID 174585587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).