2-methoxycarbonyloxybut-3-enyl benzoate

C13H14O5 — CID 102200830

IUPAC2-methoxycarbonyloxybut-3-enyl benzoate
SMILESC=CC(COC(=O)c1ccccc1)OC(=O)OC
InChIInChI=1S/C13H14O5/c1-3-11(18-13(15)16-2)9-17-12(14)10-7-5-4-6-8-10/h3-8,11H,1,9H2,2H3
InChIKeyOCJMFLFBNQCRFI-UHFFFAOYSA-N
MW250.25 g/mol
LogP2.18
Rot. Bonds5

About 2-methoxycarbonyloxybut-3-enyl benzoate

2-methoxycarbonyloxybut-3-enyl benzoate (PubChem CID 102200830) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-methoxycarbonyloxybut-3-enyl benzoate.

Molecular Properties

Compound Name2-methoxycarbonyloxybut-3-enyl benzoate
PubChem CID102200830
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name2-methoxycarbonyloxybut-3-enyl benzoate
SMILESC=CC(COC(=O)c1ccccc1)OC(=O)OC
InChIInChI=1S/C13H14O5/c1-3-11(18-13(15)16-2)9-17-12(14)10-7-5-4-6-8-10/h3-8,11H,1,9H2,2H3
InChIKeyOCJMFLFBNQCRFI-UHFFFAOYSA-N
XLogP2.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate
CID 139697958
(2-hydroxy-3-oxopent-4-enyl) benzoate
CID 174976400
[(2R)-2-hydroxypent-4-enyl] benzoate
CID 11106524
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl] methyl carbonate
CID 102238795
[2-(2-ethenylphenyl)-2-hydroxyethyl] benzoate
CID 155680336
benzyl 1-phenylmethoxycarbonyloxybut-3-en-2-yl carbonate
CID 22891815
1-(2-formylphenyl)but-3-en-2-yl methyl carbonate
CID 20765022
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
5-hydroxypent-1-en-3-yl benzoate
CID 14375637
[(E)-2-hydroxypent-3-enyl] benzoate
CID 101488122
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyloxybut-3-enyl benzoate?
The IUPAC name of 2-methoxycarbonyloxybut-3-enyl benzoate (CID 102200830) is 2-methoxycarbonyloxybut-3-enyl benzoate.
What is the SMILES notation for 2-methoxycarbonyloxybut-3-enyl benzoate?
The canonical SMILES for 2-methoxycarbonyloxybut-3-enyl benzoate is C=CC(COC(=O)c1ccccc1)OC(=O)OC.
What is the InChIKey of 2-methoxycarbonyloxybut-3-enyl benzoate?
The InChIKey is OCJMFLFBNQCRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-3-11(18-13(15)16-2)9-17-12(14)10-7-5-4-6-8-10/h3-8,11H,1,9H2,2H3.
What are the key properties of 2-methoxycarbonyloxybut-3-enyl benzoate?
2-methoxycarbonyloxybut-3-enyl benzoate has a molecular weight of 250.25 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyloxybut-3-enyl benzoate is sourced from PubChem (CID 102200830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).