benzyl prop-2-enoate;but-2-enedioic acid

C14H14O6 — CID 70273802

IUPACbenzyl prop-2-enoate;but-2-enedioic acid
SMILESC=CC(=O)OCc1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C10H10O2.C4H4O4/c1-2-10(11)12-8-9-6-4-3-5-7-9;5-3(6)1-2-4(7)8/h2-7H,1,8H2;1-2H,(H,5,6)(H,7,8)
InChIKeyXXXQCBHEVPSGOF-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.63
Rot. Bonds5

About benzyl prop-2-enoate;but-2-enedioic acid

benzyl prop-2-enoate;but-2-enedioic acid (PubChem CID 70273802) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is benzyl prop-2-enoate;but-2-enedioic acid.

Molecular Properties

Compound Namebenzyl prop-2-enoate;but-2-enedioic acid
PubChem CID70273802
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Namebenzyl prop-2-enoate;but-2-enedioic acid
SMILESC=CC(=O)OCc1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C10H10O2.C4H4O4/c1-2-10(11)12-8-9-6-4-3-5-7-9;5-3(6)1-2-4(7)8/h2-7H,1,8H2;1-2H,(H,5,6)(H,7,8)
InChIKeyXXXQCBHEVPSGOF-UHFFFAOYSA-N
XLogP1.63
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
benzyl prop-2-enoate;(Z)-but-2-enedioic acid;hexyl prop-2-enoate
CID 70274050
azane;4-oxo-4-phenylmethoxybut-2-enoic acid
CID 77366810
benzyl hydrogen carbonate;prop-2-enoic acid
CID 68849942
benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 158940006
benzyl prop-2-enoate;ethyl(trimethoxy)silane
CID 174910420
benzyl (E)-3-aminoprop-2-enoate
CID 12649137
[4-[4-(prop-2-enoyloxymethyl)benzoyl]phenyl]methyl prop-2-enoate
CID 171722962
4-oxo-4-phenylmethoxybut-2-enoate
CID 53421494
benzyl (E)-but-2-enoate
CID 5356259
benzylsulfanylmethyl prop-2-enoate
CID 141067700
dibenzyl (Z)-but-2-enedioate;diphenyl (Z)-but-2-enedioate
CID 160774605

Frequently Asked Questions

What is the IUPAC name of benzyl prop-2-enoate;but-2-enedioic acid?
The IUPAC name of benzyl prop-2-enoate;but-2-enedioic acid (CID 70273802) is benzyl prop-2-enoate;but-2-enedioic acid.
What is the SMILES notation for benzyl prop-2-enoate;but-2-enedioic acid?
The canonical SMILES for benzyl prop-2-enoate;but-2-enedioic acid is C=CC(=O)OCc1ccccc1.O=C(O)C=CC(=O)O.
What is the InChIKey of benzyl prop-2-enoate;but-2-enedioic acid?
The InChIKey is XXXQCBHEVPSGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2.C4H4O4/c1-2-10(11)12-8-9-6-4-3-5-7-9;5-3(6)1-2-4(7)8/h2-7H,1,8H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of benzyl prop-2-enoate;but-2-enedioic acid?
benzyl prop-2-enoate;but-2-enedioic acid has a molecular weight of 278.26 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl prop-2-enoate;but-2-enedioic acid is sourced from PubChem (CID 70273802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).