[2-[4-(3-acetyloxypropoxy)phenyl]-2-oxoethyl] prop-2-enoate

C16H18O6 — CID 126714780

IUPAC[2-[4-(3-acetyloxypropoxy)phenyl]-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)c1ccc(OCCCOC(C)=O)cc1
InChIInChI=1S/C16H18O6/c1-3-16(19)22-11-15(18)13-5-7-14(8-6-13)21-10-4-9-20-12(2)17/h3,5-8H,1,4,9-11H2,2H3
InChIKeyBHCRKDVQEXLXTK-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.93
Rot. Bonds9

About [2-[4-(3-acetyloxypropoxy)phenyl]-2-oxoethyl] prop-2-enoate

[2-[4-(3-acetyloxypropoxy)phenyl]-2-oxoethyl] prop-2-enoate (PubChem CID 126714780) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is [2-[4-(3-acetyloxypropoxy)phenyl]-2-oxoethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(3-acetyloxypropoxy)phenyl]-2-oxoethyl] prop-2-enoate
PubChem CID126714780
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name[2-[4-(3-acetyloxypropoxy)phenyl]-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)c1ccc(OCCCOC(C)=O)cc1
InChIInChI=1S/C16H18O6/c1-3-16(19)22-11-15(18)13-5-7-14(8-6-13)21-10-4-9-20-12(2)17/h3,5-8H,1,4,9-11H2,2H3
InChIKeyBHCRKDVQEXLXTK-UHFFFAOYSA-N
XLogP1.93
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxypyridazin-3-yl] 4-(4-acetyloxybutoxy)benzoate
CID 134218639
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
6-[4-(4-acetylphenyl)phenoxy]hexyl prop-2-enoate
CID 20588637
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-(4-acetyloxybutoxy)benzoate
CID 58451738
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
4-(4-hydroxyphenoxy)butyl prop-2-enoate
CID 20566713
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
3-[4-(4-hydroxyphenyl)phenoxy]propyl prop-2-enoate
CID 144554090
2-[2-(4-prop-1-en-2-ylphenoxy)ethoxy]ethyl prop-2-enoate
CID 163299706

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-acetyloxypropoxy)phenyl]-2-oxoethyl] prop-2-enoate?
The IUPAC name of [2-[4-(3-acetyloxypropoxy)phenyl]-2-oxoethyl] prop-2-enoate (CID 126714780) is [2-[4-(3-acetyloxypropoxy)phenyl]-2-oxoethyl] prop-2-enoate.
What is the SMILES notation for [2-[4-(3-acetyloxypropoxy)phenyl]-2-oxoethyl] prop-2-enoate?
The canonical SMILES for [2-[4-(3-acetyloxypropoxy)phenyl]-2-oxoethyl] prop-2-enoate is C=CC(=O)OCC(=O)c1ccc(OCCCOC(C)=O)cc1.
What is the InChIKey of [2-[4-(3-acetyloxypropoxy)phenyl]-2-oxoethyl] prop-2-enoate?
The InChIKey is BHCRKDVQEXLXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-3-16(19)22-11-15(18)13-5-7-14(8-6-13)21-10-4-9-20-12(2)17/h3,5-8H,1,4,9-11H2,2H3.
What are the key properties of [2-[4-(3-acetyloxypropoxy)phenyl]-2-oxoethyl] prop-2-enoate?
[2-[4-(3-acetyloxypropoxy)phenyl]-2-oxoethyl] prop-2-enoate has a molecular weight of 306.31 g/mol, XLogP of 1.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-acetyloxypropoxy)phenyl]-2-oxoethyl] prop-2-enoate is sourced from PubChem (CID 126714780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).