7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one

C9H14O3 — CID 162962696

IUPAC7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one
SMILESCC(=O)C=CC(=CC(C)O)CO
InChIInChI=1S/C9H14O3/c1-7(11)3-4-9(6-10)5-8(2)12/h3-5,8,10,12H,6H2,1-2H3
InChIKeyKZEYOZKGIDUZLU-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.43
Rot. Bonds4

About 7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one

7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one (PubChem CID 162962696) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one.

Molecular Properties

Compound Name7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one
PubChem CID162962696
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one
SMILESCC(=O)C=CC(=CC(C)O)CO
InChIInChI=1S/C9H14O3/c1-7(11)3-4-9(6-10)5-8(2)12/h3-5,8,10,12H,6H2,1-2H3
InChIKeyKZEYOZKGIDUZLU-UHFFFAOYSA-N
XLogP0.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one?
The IUPAC name of 7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one (CID 162962696) is 7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one.
What is the SMILES notation for 7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one?
The canonical SMILES for 7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one is CC(=O)C=CC(=CC(C)O)CO.
What is the InChIKey of 7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one?
The InChIKey is KZEYOZKGIDUZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(11)3-4-9(6-10)5-8(2)12/h3-5,8,10,12H,6H2,1-2H3.
What are the key properties of 7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one?
7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one has a molecular weight of 170.21 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one is sourced from PubChem (CID 162962696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).