methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enyl]benzoate

C16H20O5 — CID 139446058

IUPACmethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enyl]benzoate
SMILESC=CC(OC(=O)OC(C)(C)C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H20O5/c1-6-13(20-15(18)21-16(2,3)4)11-7-9-12(10-8-11)14(17)19-5/h6-10,13H,1H2,2-5H3
InChIKeyRKUCWAKUGCHQGT-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.65
Rot. Bonds4

About methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enyl]benzoate

methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enyl]benzoate (PubChem CID 139446058) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enyl]benzoate
PubChem CID139446058
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namemethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enyl]benzoate
SMILESC=CC(OC(=O)OC(C)(C)C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H20O5/c1-6-13(20-15(18)21-16(2,3)4)11-7-9-12(10-8-11)14(17)19-5/h6-10,13H,1H2,2-5H3
InChIKeyRKUCWAKUGCHQGT-UHFFFAOYSA-N
XLogP3.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.65
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

tert-butyl [(1S)-1-phenylprop-2-enyl] carbonate
CID 25140708
methyl 4-[(1S)-1-hydroxy-2,2-dimethylbut-3-enyl]benzoate
CID 101471221
methyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride
CID 171212672
methyl 4-[(3S)-pent-1-en-3-yl]benzoate
CID 11344737
methyl 4-[(1R)-2,2-difluoro-1-hydroxybut-3-enyl]benzoate
CID 125474515
methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 51601300
methyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate
CID 154721723
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
methyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-en-2-yl]benzoate
CID 70053647
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate
CID 139368736
CID 67391169
CID 67391169
dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enyl]benzoate?
The IUPAC name of methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enyl]benzoate (CID 139446058) is methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enyl]benzoate?
The canonical SMILES for methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enyl]benzoate is C=CC(OC(=O)OC(C)(C)C)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enyl]benzoate?
The InChIKey is RKUCWAKUGCHQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-6-13(20-15(18)21-16(2,3)4)11-7-9-12(10-8-11)14(17)19-5/h6-10,13H,1H2,2-5H3.
What are the key properties of methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enyl]benzoate?
methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enyl]benzoate has a molecular weight of 292.33 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enyl]benzoate is sourced from PubChem (CID 139446058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).