2-ethoxypent-1-en-3-one

C7H12O2 — CID 130028330

IUPAC2-ethoxypent-1-en-3-one
SMILESC=C(OCC)C(=O)CC
InChIInChI=1S/C7H12O2/c1-4-7(8)6(3)9-5-2/h3-5H2,1-2H3
InChIKeyYCNQRGKYSMVHEK-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.52
Rot. Bonds4

About 2-ethoxypent-1-en-3-one

2-ethoxypent-1-en-3-one (PubChem CID 130028330) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 2-ethoxypent-1-en-3-one.

Molecular Properties

Compound Name2-ethoxypent-1-en-3-one
PubChem CID130028330
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name2-ethoxypent-1-en-3-one
SMILESC=C(OCC)C(=O)CC
InChIInChI=1S/C7H12O2/c1-4-7(8)6(3)9-5-2/h3-5H2,1-2H3
InChIKeyYCNQRGKYSMVHEK-UHFFFAOYSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Buten-2-one, 3-methoxy-
CID 11126189
2-Ethoxy-4-methylpenta-1,4-dien-3-one
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Methyl-4-methoxy-3(2h)-furanone
CID 129651612
2-Ethoxycyclobutenone
CID 129812400
3-(2-Fluoroethoxy)but-3-en-2-one
CID 71773972
3-Ethoxybut-3-en-2-one
CID 12671080
3-Oxopent-1-en-2-yl acetate
CID 20195146
3-Propoxybut-3-en-2-one
CID 20627105
5-Methoxy-2,3-dihydropyran-4-one
CID 53898755
1-(1,4-Dioxin-2-yl)propan-1-one
CID 68137098
3-Ethenoxybut-3-en-2-one
CID 71774847
3,4-Diethoxybut-3-en-2-one
CID 86138429

Frequently Asked Questions

What is the IUPAC name of 2-ethoxypent-1-en-3-one?
The IUPAC name of 2-ethoxypent-1-en-3-one (CID 130028330) is 2-ethoxypent-1-en-3-one.
What is the SMILES notation for 2-ethoxypent-1-en-3-one?
The canonical SMILES for 2-ethoxypent-1-en-3-one is C=C(OCC)C(=O)CC.
What is the InChIKey of 2-ethoxypent-1-en-3-one?
The InChIKey is YCNQRGKYSMVHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-7(8)6(3)9-5-2/h3-5H2,1-2H3.
What are the key properties of 2-ethoxypent-1-en-3-one?
2-ethoxypent-1-en-3-one has a molecular weight of 128.17 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxypent-1-en-3-one is sourced from PubChem (CID 130028330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).