1-(4-prop-2-enoxyphenyl)butane-1,3-dione

C13H14O3 — CID 54091970

IUPAC1-(4-prop-2-enoxyphenyl)butane-1,3-dione
SMILESC=CCOc1ccc(C(=O)CC(C)=O)cc1
InChIInChI=1S/C13H14O3/c1-3-8-16-12-6-4-11(5-7-12)13(15)9-10(2)14/h3-7H,1,8-9H2,2H3
InChIKeyFVRYNQPZZRFAHH-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.41
Rot. Bonds6

About 1-(4-prop-2-enoxyphenyl)butane-1,3-dione

1-(4-prop-2-enoxyphenyl)butane-1,3-dione (PubChem CID 54091970) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 1-(4-prop-2-enoxyphenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-(4-prop-2-enoxyphenyl)butane-1,3-dione
PubChem CID54091970
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name1-(4-prop-2-enoxyphenyl)butane-1,3-dione
SMILESC=CCOc1ccc(C(=O)CC(C)=O)cc1
InChIInChI=1S/C13H14O3/c1-3-8-16-12-6-4-11(5-7-12)13(15)9-10(2)14/h3-7H,1,8-9H2,2H3
InChIKeyFVRYNQPZZRFAHH-UHFFFAOYSA-N
XLogP2.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-prop-2-enoxyphenyl)benzoate
CID 22625454
1-(4-ethoxyphenyl)-2-(4-prop-2-enoxyphenyl)ethane-1,2-dione
CID 129074944
benzene;4-prop-2-enoxybenzoic acid
CID 174857047
1-(4-ethenylphenyl)butane-1,3-dione
CID 11622470
1-(4-prop-2-enoxyphenyl)-3-thiophen-2-ylpropane-1,3-dione
CID 18175606
1-[4-(4-decoxyphenyl)phenyl]butane-1,3-dione
CID 20503140
1-[(1R)-2,2-difluorocyclopropyl]-3-(4-prop-2-enoxyphenyl)propane-1,3-dione
CID 178012628
(4-prop-2-enoxyphenyl) 4-prop-2-enoxybenzoate
CID 70257888
N-ethoxy-4-prop-2-enoxybenzamide
CID 60735511
N-[1-(4-methoxyphenyl)ethylideneamino]-4-prop-2-enoxybenzamide
CID 4925777
N-[(E)-1-phenylethylideneamino]-4-prop-2-enoxybenzamide
CID 6232405
N-[1-(4-hydroxyphenyl)ethylideneamino]-4-prop-2-enoxybenzamide
CID 4925771

Frequently Asked Questions

What is the IUPAC name of 1-(4-prop-2-enoxyphenyl)butane-1,3-dione?
The IUPAC name of 1-(4-prop-2-enoxyphenyl)butane-1,3-dione (CID 54091970) is 1-(4-prop-2-enoxyphenyl)butane-1,3-dione.
What is the SMILES notation for 1-(4-prop-2-enoxyphenyl)butane-1,3-dione?
The canonical SMILES for 1-(4-prop-2-enoxyphenyl)butane-1,3-dione is C=CCOc1ccc(C(=O)CC(C)=O)cc1.
What is the InChIKey of 1-(4-prop-2-enoxyphenyl)butane-1,3-dione?
The InChIKey is FVRYNQPZZRFAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-3-8-16-12-6-4-11(5-7-12)13(15)9-10(2)14/h3-7H,1,8-9H2,2H3.
What are the key properties of 1-(4-prop-2-enoxyphenyl)butane-1,3-dione?
1-(4-prop-2-enoxyphenyl)butane-1,3-dione has a molecular weight of 218.25 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-prop-2-enoxyphenyl)butane-1,3-dione is sourced from PubChem (CID 54091970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).