3-ethyl-3-methoxypent-4-en-2-one

C8H14O2 — CID 20501812

IUPAC3-ethyl-3-methoxypent-4-en-2-one
SMILESC=CC(CC)(OC)C(C)=O
InChIInChI=1S/C8H14O2/c1-5-8(6-2,10-4)7(3)9/h5H,1,6H2,2-4H3
InChIKeyPFYBILXAPGRXRO-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.56
Rot. Bonds4

About 3-ethyl-3-methoxypent-4-en-2-one

3-ethyl-3-methoxypent-4-en-2-one (PubChem CID 20501812) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 3-ethyl-3-methoxypent-4-en-2-one.

Molecular Properties

Compound Name3-ethyl-3-methoxypent-4-en-2-one
PubChem CID20501812
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name3-ethyl-3-methoxypent-4-en-2-one
SMILESC=CC(CC)(OC)C(C)=O
InChIInChI=1S/C8H14O2/c1-5-8(6-2,10-4)7(3)9/h5H,1,6H2,2-4H3
InChIKeyPFYBILXAPGRXRO-UHFFFAOYSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.56
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

3-Ethoxy-3-methylpent-4-en-2-one
CID 71399854
3-Ethyl-3-pentan-3-yloxypent-4-en-2-one
CID 91404530
3-Methoxy-3-methylpent-4-en-2-one
CID 20501760
3-Ethenyl-3-methoxyhexan-2-one
CID 20501845
4-Methoxy-4-methylhex-1-en-3-one
CID 116746708

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methoxypent-4-en-2-one?
The IUPAC name of 3-ethyl-3-methoxypent-4-en-2-one (CID 20501812) is 3-ethyl-3-methoxypent-4-en-2-one.
What is the SMILES notation for 3-ethyl-3-methoxypent-4-en-2-one?
The canonical SMILES for 3-ethyl-3-methoxypent-4-en-2-one is C=CC(CC)(OC)C(C)=O.
What is the InChIKey of 3-ethyl-3-methoxypent-4-en-2-one?
The InChIKey is PFYBILXAPGRXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-5-8(6-2,10-4)7(3)9/h5H,1,6H2,2-4H3.
What are the key properties of 3-ethyl-3-methoxypent-4-en-2-one?
3-ethyl-3-methoxypent-4-en-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methoxypent-4-en-2-one is sourced from PubChem (CID 20501812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).