benzyl hydrogen carbonate;prop-2-enoic acid

C11H12O5 — CID 68849942

IUPACbenzyl hydrogen carbonate;prop-2-enoic acid
SMILESC=CC(=O)O.O=C(O)OCc1ccccc1
InChIInChI=1S/C8H8O3.C3H4O2/c9-8(10)11-6-7-4-2-1-3-5-7;1-2-3(4)5/h1-5H,6H2,(H,9,10);2H,1H2,(H,4,5)
InChIKeyBQESUWKXUSTHNT-UHFFFAOYSA-N
MW224.21 g/mol
LogP2.14
Rot. Bonds3

About benzyl hydrogen carbonate;prop-2-enoic acid

benzyl hydrogen carbonate;prop-2-enoic acid (PubChem CID 68849942) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is benzyl hydrogen carbonate;prop-2-enoic acid.

Molecular Properties

Compound Namebenzyl hydrogen carbonate;prop-2-enoic acid
PubChem CID68849942
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Namebenzyl hydrogen carbonate;prop-2-enoic acid
SMILESC=CC(=O)O.O=C(O)OCc1ccccc1
InChIInChI=1S/C8H8O3.C3H4O2/c9-8(10)11-6-7-4-2-1-3-5-7;1-2-3(4)5/h1-5H,6H2,(H,9,10);2H,1H2,(H,4,5)
InChIKeyBQESUWKXUSTHNT-UHFFFAOYSA-N
XLogP2.14
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174906307
CID 174906307
benzyl prop-2-enoate;but-2-enedioic acid
CID 70273802
benzyl prop-2-enyl carbonate;bis(prop-2-enyl hydrogen carbonate)
CID 174794359
benzyl prop-2-enoate;2-phenylethyl prop-2-enoate
CID 159252010
phenylmethanamine;prop-2-enoic acid;hydrochloride
CID 174938765
benzyl but-3-enoate
CID 11019385
benzyl 2-methylprop-2-enoate;benzyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 158940006
benzyl (2E)-2-ethenylpenta-2,4-dienoate
CID 145309058
benzyl-λ2-stannane;tris(prop-2-enoic acid)
CID 173132649
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
[4-[[4-(carboxyoxymethyl)phenyl]disulfanyl]phenyl]methyl prop-2-enoate
CID 90058033
benzyl 2-methylprop-2-enoate;prop-2-enamide
CID 174871125

Frequently Asked Questions

What is the IUPAC name of benzyl hydrogen carbonate;prop-2-enoic acid?
The IUPAC name of benzyl hydrogen carbonate;prop-2-enoic acid (CID 68849942) is benzyl hydrogen carbonate;prop-2-enoic acid.
What is the SMILES notation for benzyl hydrogen carbonate;prop-2-enoic acid?
The canonical SMILES for benzyl hydrogen carbonate;prop-2-enoic acid is C=CC(=O)O.O=C(O)OCc1ccccc1.
What is the InChIKey of benzyl hydrogen carbonate;prop-2-enoic acid?
The InChIKey is BQESUWKXUSTHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.C3H4O2/c9-8(10)11-6-7-4-2-1-3-5-7;1-2-3(4)5/h1-5H,6H2,(H,9,10);2H,1H2,(H,4,5).
What are the key properties of benzyl hydrogen carbonate;prop-2-enoic acid?
benzyl hydrogen carbonate;prop-2-enoic acid has a molecular weight of 224.21 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl hydrogen carbonate;prop-2-enoic acid is sourced from PubChem (CID 68849942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).