1-hydroxyoct-7-en-2-one

C8H14O2 — CID 130031171

IUPAC1-hydroxyoct-7-en-2-one
SMILESC=CCCCCC(=O)CO
InChIInChI=1S/C8H14O2/c1-2-3-4-5-6-8(10)7-9/h2,9H,1,3-7H2
InChIKeyWIJFNBXSEMFKTE-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.29
Rot. Bonds6

About 1-hydroxyoct-7-en-2-one

1-hydroxyoct-7-en-2-one (PubChem CID 130031171) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 1-hydroxyoct-7-en-2-one.

Molecular Properties

Compound Name1-hydroxyoct-7-en-2-one
PubChem CID130031171
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name1-hydroxyoct-7-en-2-one
SMILESC=CCCCCC(=O)CO
InChIInChI=1S/C8H14O2/c1-2-3-4-5-6-8(10)7-9/h2,9H,1,3-7H2
InChIKeyWIJFNBXSEMFKTE-UHFFFAOYSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxyoct-7-en-2-one?
The IUPAC name of 1-hydroxyoct-7-en-2-one (CID 130031171) is 1-hydroxyoct-7-en-2-one.
What is the SMILES notation for 1-hydroxyoct-7-en-2-one?
The canonical SMILES for 1-hydroxyoct-7-en-2-one is C=CCCCCC(=O)CO.
What is the InChIKey of 1-hydroxyoct-7-en-2-one?
The InChIKey is WIJFNBXSEMFKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-2-3-4-5-6-8(10)7-9/h2,9H,1,3-7H2.
What are the key properties of 1-hydroxyoct-7-en-2-one?
1-hydroxyoct-7-en-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxyoct-7-en-2-one is sourced from PubChem (CID 130031171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).