acetyloxymethyl 2-(5-prop-2-enylfuran-2-yl)propanoate

C13H16O5 — CID 58973667

IUPACacetyloxymethyl 2-(5-prop-2-enylfuran-2-yl)propanoate
SMILESC=CCc1ccc(C(C)C(=O)OCOC(C)=O)o1
InChIInChI=1S/C13H16O5/c1-4-5-11-6-7-12(18-11)9(2)13(15)17-8-16-10(3)14/h4,6-7,9H,1,5,8H2,2-3H3
InChIKeyYINFCXHTZQJONK-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.18
Rot. Bonds6

About acetyloxymethyl 2-(5-prop-2-enylfuran-2-yl)propanoate

acetyloxymethyl 2-(5-prop-2-enylfuran-2-yl)propanoate (PubChem CID 58973667) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is acetyloxymethyl 2-(5-prop-2-enylfuran-2-yl)propanoate.

Molecular Properties

Compound Nameacetyloxymethyl 2-(5-prop-2-enylfuran-2-yl)propanoate
PubChem CID58973667
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Nameacetyloxymethyl 2-(5-prop-2-enylfuran-2-yl)propanoate
SMILESC=CCc1ccc(C(C)C(=O)OCOC(C)=O)o1
InChIInChI=1S/C13H16O5/c1-4-5-11-6-7-12(18-11)9(2)13(15)17-8-16-10(3)14/h4,6-7,9H,1,5,8H2,2-3H3
InChIKeyYINFCXHTZQJONK-UHFFFAOYSA-N
XLogP2.18
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetyloxymethyl 2-(3-ethenylphenyl)propanoate
CID 58973618
ethyl 5-prop-2-enylfuran-2-carboxylate
CID 15418368
methyl 2-(5-ethenylfuran-2-yl)propanoate
CID 58973597
acetyloxymethyl acetate;azane
CID 172795061
acetic acid;acetyloxymethyl acetate
CID 175421869
ethenoxymethyl acetate
CID 54090433
2-(5-propylfuran-2-yl)propanoate
CID 22411296
1-acetyloxyethyl 2-(3-prop-2-enylphenyl)propanoate
CID 58973689
2-acetyloxyethyl acetate;buta-1,3-diene
CID 87510767
[5-[(1S,2S)-1-hydroxy-2-methyl-3-oxooctyl]furan-2-yl]methyl acetate
CID 11483328
1,1-dimethoxyethane;prop-2-enyl acetate
CID 87678916
1-(6-amino-3-hydroxy-2-prop-2-enylphenyl)-2-methylpropan-1-one
CID 123252866

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-(5-prop-2-enylfuran-2-yl)propanoate?
The IUPAC name of acetyloxymethyl 2-(5-prop-2-enylfuran-2-yl)propanoate (CID 58973667) is acetyloxymethyl 2-(5-prop-2-enylfuran-2-yl)propanoate.
What is the SMILES notation for acetyloxymethyl 2-(5-prop-2-enylfuran-2-yl)propanoate?
The canonical SMILES for acetyloxymethyl 2-(5-prop-2-enylfuran-2-yl)propanoate is C=CCc1ccc(C(C)C(=O)OCOC(C)=O)o1.
What is the InChIKey of acetyloxymethyl 2-(5-prop-2-enylfuran-2-yl)propanoate?
The InChIKey is YINFCXHTZQJONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-4-5-11-6-7-12(18-11)9(2)13(15)17-8-16-10(3)14/h4,6-7,9H,1,5,8H2,2-3H3.
What are the key properties of acetyloxymethyl 2-(5-prop-2-enylfuran-2-yl)propanoate?
acetyloxymethyl 2-(5-prop-2-enylfuran-2-yl)propanoate has a molecular weight of 252.27 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-(5-prop-2-enylfuran-2-yl)propanoate is sourced from PubChem (CID 58973667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).