3-ethyl-3-pentan-3-yloxypent-4-en-2-one

C12H22O2 — CID 91404530

IUPAC3-ethyl-3-pentan-3-yloxypent-4-en-2-one
SMILESC=CC(CC)(OC(CC)CC)C(C)=O
InChIInChI=1S/C12H22O2/c1-6-11(7-2)14-12(8-3,9-4)10(5)13/h8,11H,3,6-7,9H2,1-2,4-5H3
InChIKeyZDKGFNUEPMSODB-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.12
Rot. Bonds7

About 3-ethyl-3-pentan-3-yloxypent-4-en-2-one

3-ethyl-3-pentan-3-yloxypent-4-en-2-one (PubChem CID 91404530) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-ethyl-3-pentan-3-yloxypent-4-en-2-one.

Molecular Properties

Compound Name3-ethyl-3-pentan-3-yloxypent-4-en-2-one
PubChem CID91404530
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-ethyl-3-pentan-3-yloxypent-4-en-2-one
SMILESC=CC(CC)(OC(CC)CC)C(C)=O
InChIInChI=1S/C12H22O2/c1-6-11(7-2)14-12(8-3,9-4)10(5)13/h8,11H,3,6-7,9H2,1-2,4-5H3
InChIKeyZDKGFNUEPMSODB-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Methylprop-2-enoxy)-2-prop-2-enylpent-4-enal
CID 135083529
3-Ethoxy-3-methylpent-4-en-2-one
CID 71399854
3-Pent-1-en-3-yloxypentan-2-one
CID 90996971
3-Ethyl-3-methoxypent-4-en-2-one
CID 20501812
3-Ethenyl-3-methoxyhexan-2-one
CID 20501845
4-Ethoxy-4-methylhex-1-en-3-one
CID 116747015
4-Ethoxy-4-ethylhex-1-en-3-one
CID 116747302

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-pentan-3-yloxypent-4-en-2-one?
The IUPAC name of 3-ethyl-3-pentan-3-yloxypent-4-en-2-one (CID 91404530) is 3-ethyl-3-pentan-3-yloxypent-4-en-2-one.
What is the SMILES notation for 3-ethyl-3-pentan-3-yloxypent-4-en-2-one?
The canonical SMILES for 3-ethyl-3-pentan-3-yloxypent-4-en-2-one is C=CC(CC)(OC(CC)CC)C(C)=O.
What is the InChIKey of 3-ethyl-3-pentan-3-yloxypent-4-en-2-one?
The InChIKey is ZDKGFNUEPMSODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-11(7-2)14-12(8-3,9-4)10(5)13/h8,11H,3,6-7,9H2,1-2,4-5H3.
What are the key properties of 3-ethyl-3-pentan-3-yloxypent-4-en-2-one?
3-ethyl-3-pentan-3-yloxypent-4-en-2-one has a molecular weight of 198.31 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-pentan-3-yloxypent-4-en-2-one is sourced from PubChem (CID 91404530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).