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

C9H12O3 — CID 139949994

IUPAC4-(2-hydroxyethyl)hepta-1,6-diene-3,5-dione
SMILESC=CC(=O)C(CCO)C(=O)C=C
InChIInChI=1S/C9H12O3/c1-3-8(11)7(5-6-10)9(12)4-2/h3-4,7,10H,1-2,5-6H2
InChIKeyZAKKHFFONCCMFH-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.50
Rot. Bonds6

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

4-(2-hydroxyethyl)hepta-1,6-diene-3,5-dione (PubChem CID 139949994) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name4-(2-hydroxyethyl)hepta-1,6-diene-3,5-dione
PubChem CID139949994
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name4-(2-hydroxyethyl)hepta-1,6-diene-3,5-dione
SMILESC=CC(=O)C(CCO)C(=O)C=C
InChIInChI=1S/C9H12O3/c1-3-8(11)7(5-6-10)9(12)4-2/h3-4,7,10H,1-2,5-6H2
InChIKeyZAKKHFFONCCMFH-UHFFFAOYSA-N
XLogP0.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.50
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)hepta-1,6-diene-3,5-dione?
The IUPAC name of 4-(2-hydroxyethyl)hepta-1,6-diene-3,5-dione (CID 139949994) is 4-(2-hydroxyethyl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for 4-(2-hydroxyethyl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for 4-(2-hydroxyethyl)hepta-1,6-diene-3,5-dione is C=CC(=O)C(CCO)C(=O)C=C.
What is the InChIKey of 4-(2-hydroxyethyl)hepta-1,6-diene-3,5-dione?
The InChIKey is ZAKKHFFONCCMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-8(11)7(5-6-10)9(12)4-2/h3-4,7,10H,1-2,5-6H2.
What are the key properties of 4-(2-hydroxyethyl)hepta-1,6-diene-3,5-dione?
4-(2-hydroxyethyl)hepta-1,6-diene-3,5-dione has a molecular weight of 168.19 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 139949994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).