5-ethyl-5-hydroxyhept-1-en-4-one

C9H16O2 — CID 103446885

IUPAC5-ethyl-5-hydroxyhept-1-en-4-one
SMILESC=CCC(=O)C(O)(CC)CC
InChIInChI=1S/C9H16O2/c1-4-7-8(10)9(11,5-2)6-3/h4,11H,1,5-7H2,2-3H3
InChIKeyCAEFDZXWEWFRPU-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.68
Rot. Bonds5

About 5-ethyl-5-hydroxyhept-1-en-4-one

5-ethyl-5-hydroxyhept-1-en-4-one (PubChem CID 103446885) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 5-ethyl-5-hydroxyhept-1-en-4-one.

Molecular Properties

Compound Name5-ethyl-5-hydroxyhept-1-en-4-one
PubChem CID103446885
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name5-ethyl-5-hydroxyhept-1-en-4-one
SMILESC=CCC(=O)C(O)(CC)CC
InChIInChI=1S/C9H16O2/c1-4-7-8(10)9(11,5-2)6-3/h4,11H,1,5-7H2,2-3H3
InChIKeyCAEFDZXWEWFRPU-UHFFFAOYSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-hydroxyhept-1-en-4-one?
The IUPAC name of 5-ethyl-5-hydroxyhept-1-en-4-one (CID 103446885) is 5-ethyl-5-hydroxyhept-1-en-4-one.
What is the SMILES notation for 5-ethyl-5-hydroxyhept-1-en-4-one?
The canonical SMILES for 5-ethyl-5-hydroxyhept-1-en-4-one is C=CCC(=O)C(O)(CC)CC.
What is the InChIKey of 5-ethyl-5-hydroxyhept-1-en-4-one?
The InChIKey is CAEFDZXWEWFRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-7-8(10)9(11,5-2)6-3/h4,11H,1,5-7H2,2-3H3.
What are the key properties of 5-ethyl-5-hydroxyhept-1-en-4-one?
5-ethyl-5-hydroxyhept-1-en-4-one has a molecular weight of 156.22 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-hydroxyhept-1-en-4-one is sourced from PubChem (CID 103446885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).