1-(2-formylphenyl)but-3-en-2-yl methyl carbonate

C13H14O4 — CID 20765022

IUPAC1-(2-formylphenyl)but-3-en-2-yl methyl carbonate
SMILESC=CC(Cc1ccccc1C=O)OC(=O)OC
InChIInChI=1S/C13H14O4/c1-3-12(17-13(15)16-2)8-10-6-4-5-7-11(10)9-14/h3-7,9,12H,1,8H2,2H3
InChIKeyKRADRGHRQQOIQP-UHFFFAOYSA-N
MW234.25 g/mol
LogP2.38
Rot. Bonds5

About 1-(2-formylphenyl)but-3-en-2-yl methyl carbonate

1-(2-formylphenyl)but-3-en-2-yl methyl carbonate (PubChem CID 20765022) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1-(2-formylphenyl)but-3-en-2-yl methyl carbonate.

Molecular Properties

Compound Name1-(2-formylphenyl)but-3-en-2-yl methyl carbonate
PubChem CID20765022
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name1-(2-formylphenyl)but-3-en-2-yl methyl carbonate
SMILESC=CC(Cc1ccccc1C=O)OC(=O)OC
InChIInChI=1S/C13H14O4/c1-3-12(17-13(15)16-2)8-10-6-4-5-7-11(10)9-14/h3-7,9,12H,1,8H2,2H3
InChIKeyKRADRGHRQQOIQP-UHFFFAOYSA-N
XLogP2.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxycarbonyloxybut-3-enyl benzoate
CID 102200830
2-(2,2-dihydroxyethyl)benzaldehyde
CID 165000650
2-(2-methylphosphanyl-2-oxoethyl)benzaldehyde
CID 123953447
methyl [(3S)-5-methylhex-1-en-3-yl] carbonate
CID 102073385
[(2S)-1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl] methyl carbonate
CID 102238795
methyl (Z)-6-[(2-formylphenyl)methyl]-7-hydroxy-2-methoxy-3-methylhept-2-enoate
CID 102302293
methyl [(3S)-6-methylhept-1-en-3-yl] carbonate
CID 102073386
2-(3-chloro-2-oxopropyl)benzaldehyde
CID 170836637
methyl 7-[(1R)-1-phenylethyl]iminohept-1-en-3-yl carbonate
CID 59990288
2-[[di(propan-2-yl)amino]methyl]benzaldehyde
CID 91657782
(2-formylphenyl)methyl 2,2-dimethylpropanoate
CID 10560870
N-(2-formylphenyl)-2-methylpropanamide
CID 54327705

Frequently Asked Questions

What is the IUPAC name of 1-(2-formylphenyl)but-3-en-2-yl methyl carbonate?
The IUPAC name of 1-(2-formylphenyl)but-3-en-2-yl methyl carbonate (CID 20765022) is 1-(2-formylphenyl)but-3-en-2-yl methyl carbonate.
What is the SMILES notation for 1-(2-formylphenyl)but-3-en-2-yl methyl carbonate?
The canonical SMILES for 1-(2-formylphenyl)but-3-en-2-yl methyl carbonate is C=CC(Cc1ccccc1C=O)OC(=O)OC.
What is the InChIKey of 1-(2-formylphenyl)but-3-en-2-yl methyl carbonate?
The InChIKey is KRADRGHRQQOIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-12(17-13(15)16-2)8-10-6-4-5-7-11(10)9-14/h3-7,9,12H,1,8H2,2H3.
What are the key properties of 1-(2-formylphenyl)but-3-en-2-yl methyl carbonate?
1-(2-formylphenyl)but-3-en-2-yl methyl carbonate has a molecular weight of 234.25 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-formylphenyl)but-3-en-2-yl methyl carbonate is sourced from PubChem (CID 20765022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).