1-butoxyethyl 4-prop-2-enoyloxybenzoate

C16H20O5 — CID 150490967

IUPAC1-butoxyethyl 4-prop-2-enoyloxybenzoate
SMILESC=CC(=O)Oc1ccc(C(=O)OC(C)OCCCC)cc1
InChIInChI=1S/C16H20O5/c1-4-6-11-19-12(3)20-16(18)13-7-9-14(10-8-13)21-15(17)5-2/h5,7-10,12H,2,4,6,11H2,1,3H3
InChIKeyHVUCFDKVTWVEBZ-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.10
Rot. Bonds8

About 1-butoxyethyl 4-prop-2-enoyloxybenzoate

1-butoxyethyl 4-prop-2-enoyloxybenzoate (PubChem CID 150490967) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-butoxyethyl 4-prop-2-enoyloxybenzoate.

Molecular Properties

Compound Name1-butoxyethyl 4-prop-2-enoyloxybenzoate
PubChem CID150490967
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name1-butoxyethyl 4-prop-2-enoyloxybenzoate
SMILESC=CC(=O)Oc1ccc(C(=O)OC(C)OCCCC)cc1
InChIInChI=1S/C16H20O5/c1-4-6-11-19-12(3)20-16(18)13-7-9-14(10-8-13)21-15(17)5-2/h5,7-10,12H,2,4,6,11H2,1,3H3
InChIKeyHVUCFDKVTWVEBZ-UHFFFAOYSA-N
XLogP3.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-butoxyethyl 4-prop-2-enoyloxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(1-butoxyethyl) 5-prop-2-enoyloxybenzene-1,3-dicarboxylate
CID 159528146
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346
(4-hexoxyphenyl) prop-2-enoate
CID 71357716
1-ethoxyethyl 3-hydroxy-5-prop-2-enoyloxybenzoate
CID 150298337
[4-(1-butoxyethoxy)phenyl]methyl prop-2-enoate
CID 19782944
methyl 4-prop-2-enoyloxybenzoate
CID 18402609
(4-butylphenyl) prop-2-enoate
CID 23635599
1-ethoxyethyl 4-ethenylbenzoate
CID 23124798
(4-propanoylphenyl) prop-2-enoate
CID 86070287
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate
CID 91499835
[4-(1-prop-2-enoyloxypentoxy)phenyl] 4-prop-2-enoylbenzoate
CID 89276913
propan-2-yl 4-pentanoyloxybenzoate
CID 91478566

Frequently Asked Questions

What is the IUPAC name of 1-butoxyethyl 4-prop-2-enoyloxybenzoate?
The IUPAC name of 1-butoxyethyl 4-prop-2-enoyloxybenzoate (CID 150490967) is 1-butoxyethyl 4-prop-2-enoyloxybenzoate.
What is the SMILES notation for 1-butoxyethyl 4-prop-2-enoyloxybenzoate?
The canonical SMILES for 1-butoxyethyl 4-prop-2-enoyloxybenzoate is C=CC(=O)Oc1ccc(C(=O)OC(C)OCCCC)cc1.
What is the InChIKey of 1-butoxyethyl 4-prop-2-enoyloxybenzoate?
The InChIKey is HVUCFDKVTWVEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-4-6-11-19-12(3)20-16(18)13-7-9-14(10-8-13)21-15(17)5-2/h5,7-10,12H,2,4,6,11H2,1,3H3.
What are the key properties of 1-butoxyethyl 4-prop-2-enoyloxybenzoate?
1-butoxyethyl 4-prop-2-enoyloxybenzoate has a molecular weight of 292.33 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxyethyl 4-prop-2-enoyloxybenzoate is sourced from PubChem (CID 150490967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).