3-(1-ethoxyethenyl)pent-3-en-2-one

C9H14O2 — CID 90924740

IUPAC3-(1-ethoxyethenyl)pent-3-en-2-one
SMILESC=C(OCC)C(=CC)C(C)=O
InChIInChI=1S/C9H14O2/c1-5-9(7(3)10)8(4)11-6-2/h5H,4,6H2,1-3H3
InChIKeyRHALDVIBOIVQAZ-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.07
Rot. Bonds4

About 3-(1-ethoxyethenyl)pent-3-en-2-one

3-(1-ethoxyethenyl)pent-3-en-2-one (PubChem CID 90924740) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-(1-ethoxyethenyl)pent-3-en-2-one.

Molecular Properties

Compound Name3-(1-ethoxyethenyl)pent-3-en-2-one
PubChem CID90924740
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-(1-ethoxyethenyl)pent-3-en-2-one
SMILESC=C(OCC)C(=CC)C(C)=O
InChIInChI=1S/C9H14O2/c1-5-9(7(3)10)8(4)11-6-2/h5H,4,6H2,1-3H3
InChIKeyRHALDVIBOIVQAZ-UHFFFAOYSA-N
XLogP2.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.07
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2,6-Dimethyl-3-methoxymethyl-p-benzoquinone
CID 6430513
2-(Methoxymethyl)-1,4-benzoquinone
CID 5314224
1-(2,5-Dihydrofuran-3-yl)ethanone
CID 90843502
Chromen-5(2h)-one
CID 138986898
2-Fluoro-3,7-bis(methoxymethyl)cyclohepta-2,4,6-trien-1-one
CID 101618176
(3E)-1-ethoxy-5-fluoro-3-(1-methoxyethenyl)hexa-3,5-dien-2-one
CID 142549707
(E,3Z)-3-(1-fluoroethylidene)-4-(2-methoxyethoxy)hept-4-en-2-one
CID 143263376
2-Fluoro-1-(6-methoxy-3-methylcyclohexa-1,5-dien-1-yl)ethanone
CID 149411620
5-Methoxymethylcyclopentadienone
CID 129817684
2-Butoxymethyl quinone
CID 129825612
2-Ethoxymethyl quinone
CID 129825712
3-Ethoxymethyl-5,6-dimethylbenzo-1,4-quinone
CID 129853872

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxyethenyl)pent-3-en-2-one?
The IUPAC name of 3-(1-ethoxyethenyl)pent-3-en-2-one (CID 90924740) is 3-(1-ethoxyethenyl)pent-3-en-2-one.
What is the SMILES notation for 3-(1-ethoxyethenyl)pent-3-en-2-one?
The canonical SMILES for 3-(1-ethoxyethenyl)pent-3-en-2-one is C=C(OCC)C(=CC)C(C)=O.
What is the InChIKey of 3-(1-ethoxyethenyl)pent-3-en-2-one?
The InChIKey is RHALDVIBOIVQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-5-9(7(3)10)8(4)11-6-2/h5H,4,6H2,1-3H3.
What are the key properties of 3-(1-ethoxyethenyl)pent-3-en-2-one?
3-(1-ethoxyethenyl)pent-3-en-2-one has a molecular weight of 154.21 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxyethenyl)pent-3-en-2-one is sourced from PubChem (CID 90924740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).