4,7-dihydroxyoct-1-en-3-one

C8H14O3 — CID 174876046

IUPAC4,7-dihydroxyoct-1-en-3-one
SMILESC=CC(=O)C(O)CCC(C)O
InChIInChI=1S/C8H14O3/c1-3-7(10)8(11)5-4-6(2)9/h3,6,8-9,11H,1,4-5H2,2H3
InChIKeyITVPTLBZPXQZKH-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.26
Rot. Bonds5

About 4,7-dihydroxyoct-1-en-3-one

4,7-dihydroxyoct-1-en-3-one (PubChem CID 174876046) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 4,7-dihydroxyoct-1-en-3-one.

Molecular Properties

Compound Name4,7-dihydroxyoct-1-en-3-one
PubChem CID174876046
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name4,7-dihydroxyoct-1-en-3-one
SMILESC=CC(=O)C(O)CCC(C)O
InChIInChI=1S/C8H14O3/c1-3-7(10)8(11)5-4-6(2)9/h3,6,8-9,11H,1,4-5H2,2H3
InChIKeyITVPTLBZPXQZKH-UHFFFAOYSA-N
XLogP0.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-dihydroxyoct-1-en-3-one?
The IUPAC name of 4,7-dihydroxyoct-1-en-3-one (CID 174876046) is 4,7-dihydroxyoct-1-en-3-one.
What is the SMILES notation for 4,7-dihydroxyoct-1-en-3-one?
The canonical SMILES for 4,7-dihydroxyoct-1-en-3-one is C=CC(=O)C(O)CCC(C)O.
What is the InChIKey of 4,7-dihydroxyoct-1-en-3-one?
The InChIKey is ITVPTLBZPXQZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-3-7(10)8(11)5-4-6(2)9/h3,6,8-9,11H,1,4-5H2,2H3.
What are the key properties of 4,7-dihydroxyoct-1-en-3-one?
4,7-dihydroxyoct-1-en-3-one has a molecular weight of 158.20 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dihydroxyoct-1-en-3-one is sourced from PubChem (CID 174876046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).