4-(2-hydroxyethyl)-4-prop-2-enoylhepta-1,6-diene-3,5-dione

C12H14O4 — CID 139633583

IUPAC4-(2-hydroxyethyl)-4-prop-2-enoylhepta-1,6-diene-3,5-dione
SMILESC=CC(=O)C(CCO)(C(=O)C=C)C(=O)C=C
InChIInChI=1S/C12H14O4/c1-4-9(14)12(7-8-13,10(15)5-2)11(16)6-3/h4-6,13H,1-3,7-8H2
InChIKeyZQXMGNHYKMPMQH-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.62
Rot. Bonds8

About 4-(2-hydroxyethyl)-4-prop-2-enoylhepta-1,6-diene-3,5-dione

4-(2-hydroxyethyl)-4-prop-2-enoylhepta-1,6-diene-3,5-dione (PubChem CID 139633583) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-4-prop-2-enoylhepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-4-prop-2-enoylhepta-1,6-diene-3,5-dione
PubChem CID139633583
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name4-(2-hydroxyethyl)-4-prop-2-enoylhepta-1,6-diene-3,5-dione
SMILESC=CC(=O)C(CCO)(C(=O)C=C)C(=O)C=C
InChIInChI=1S/C12H14O4/c1-4-9(14)12(7-8-13,10(15)5-2)11(16)6-3/h4-6,13H,1-3,7-8H2
InChIKeyZQXMGNHYKMPMQH-UHFFFAOYSA-N
XLogP0.62
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.62
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-4-prop-2-enoylhepta-1,6-diene-3,5-dione?
The IUPAC name of 4-(2-hydroxyethyl)-4-prop-2-enoylhepta-1,6-diene-3,5-dione (CID 139633583) is 4-(2-hydroxyethyl)-4-prop-2-enoylhepta-1,6-diene-3,5-dione.
What is the SMILES notation for 4-(2-hydroxyethyl)-4-prop-2-enoylhepta-1,6-diene-3,5-dione?
The canonical SMILES for 4-(2-hydroxyethyl)-4-prop-2-enoylhepta-1,6-diene-3,5-dione is C=CC(=O)C(CCO)(C(=O)C=C)C(=O)C=C.
What is the InChIKey of 4-(2-hydroxyethyl)-4-prop-2-enoylhepta-1,6-diene-3,5-dione?
The InChIKey is ZQXMGNHYKMPMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-4-9(14)12(7-8-13,10(15)5-2)11(16)6-3/h4-6,13H,1-3,7-8H2.
What are the key properties of 4-(2-hydroxyethyl)-4-prop-2-enoylhepta-1,6-diene-3,5-dione?
4-(2-hydroxyethyl)-4-prop-2-enoylhepta-1,6-diene-3,5-dione has a molecular weight of 222.24 g/mol, XLogP of 0.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-4-prop-2-enoylhepta-1,6-diene-3,5-dione is sourced from PubChem (CID 139633583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).