2-(2-prop-2-enoyloxybutoxycarbonyl)benzoate

C15H15O6- — CID 23001978

IUPAC2-(2-prop-2-enoyloxybutoxycarbonyl)benzoate
SMILESC=CC(=O)OC(CC)COC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C15H16O6/c1-3-10(21-13(16)4-2)9-20-15(19)12-8-6-5-7-11(12)14(17)18/h4-8,10H,2-3,9H2,1H3,(H,17,18)/p-1
InChIKeyIYTUSTSXJADYKE-UHFFFAOYSA-M
MW291.28 g/mol
LogP0.71
Rot. Bonds7

About 2-(2-prop-2-enoyloxybutoxycarbonyl)benzoate

2-(2-prop-2-enoyloxybutoxycarbonyl)benzoate (PubChem CID 23001978) has the molecular formula C15H15O6- and a molecular weight of 291.28 g/mol. Its IUPAC name is 2-(2-prop-2-enoyloxybutoxycarbonyl)benzoate.

Molecular Properties

Compound Name2-(2-prop-2-enoyloxybutoxycarbonyl)benzoate
PubChem CID23001978
Molecular FormulaC15H15O6-
Molecular Weight291.28 g/mol
Exact Mass291.09
IUPAC Name2-(2-prop-2-enoyloxybutoxycarbonyl)benzoate
SMILESC=CC(=O)OC(CC)COC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C15H16O6/c1-3-10(21-13(16)4-2)9-20-15(19)12-8-6-5-7-11(12)14(17)18/h4-8,10H,2-3,9H2,1H3,(H,17,18)/p-1
InChIKeyIYTUSTSXJADYKE-UHFFFAOYSA-M
XLogP0.71
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid
CID 71391370
2-(4-prop-2-enoyloxy-2-sulfooxybutoxy)carbonylbenzoate
CID 71318035
azanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate
CID 172770687
2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid
CID 21421368
2-(2-methylpentoxycarbonyl)benzoate
CID 154202187
2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
CID 23517831
ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid
CID 174969580
4-(4-hydroxy-2-prop-2-enoyloxybutoxy)carbonylbenzoate
CID 71331175
4-prop-2-enoyloxyhexyl benzoate
CID 175019274
4-oxo-4-(2-prop-2-enoyloxybutoxy)but-2-enoic acid
CID 91078384
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid
CID 68536363

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enoyloxybutoxycarbonyl)benzoate?
The IUPAC name of 2-(2-prop-2-enoyloxybutoxycarbonyl)benzoate (CID 23001978) is 2-(2-prop-2-enoyloxybutoxycarbonyl)benzoate.
What is the SMILES notation for 2-(2-prop-2-enoyloxybutoxycarbonyl)benzoate?
The canonical SMILES for 2-(2-prop-2-enoyloxybutoxycarbonyl)benzoate is C=CC(=O)OC(CC)COC(=O)c1ccccc1C(=O)[O-].
What is the InChIKey of 2-(2-prop-2-enoyloxybutoxycarbonyl)benzoate?
The InChIKey is IYTUSTSXJADYKE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16O6/c1-3-10(21-13(16)4-2)9-20-15(19)12-8-6-5-7-11(12)14(17)18/h4-8,10H,2-3,9H2,1H3,(H,17,18)/p-1.
What are the key properties of 2-(2-prop-2-enoyloxybutoxycarbonyl)benzoate?
2-(2-prop-2-enoyloxybutoxycarbonyl)benzoate has a molecular weight of 291.28 g/mol, XLogP of 0.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enoyloxybutoxycarbonyl)benzoate is sourced from PubChem (CID 23001978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).