methyl hydrogen carbonate;2-phenylacetaldehyde

C10H12O4 — CID 175092622

IUPACmethyl hydrogen carbonate;2-phenylacetaldehyde
SMILESCOC(=O)O.O=CCc1ccccc1
InChIInChI=1S/C8H8O.C2H4O3/c9-7-6-8-4-2-1-3-5-8;1-5-2(3)4/h1-5,7H,6H2;1H3,(H,3,4)
InChIKeyHRHPGDFKCHWRRY-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.74
Rot. Bonds2

About methyl hydrogen carbonate;2-phenylacetaldehyde

methyl hydrogen carbonate;2-phenylacetaldehyde (PubChem CID 175092622) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is methyl hydrogen carbonate;2-phenylacetaldehyde.

Molecular Properties

Compound Namemethyl hydrogen carbonate;2-phenylacetaldehyde
PubChem CID175092622
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Namemethyl hydrogen carbonate;2-phenylacetaldehyde
SMILESCOC(=O)O.O=CCc1ccccc1
InChIInChI=1S/C8H8O.C2H4O3/c9-7-6-8-4-2-1-3-5-8;1-5-2(3)4/h1-5,7H,6H2;1H3,(H,3,4)
InChIKeyHRHPGDFKCHWRRY-UHFFFAOYSA-N
XLogP1.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methylmethanamine;2-phenylacetaldehyde
CID 175168726
N,N-dimethylmethanamine;2-phenylacetaldehyde
CID 87974312
lithium;hydride;2-phenylacetaldehyde
CID 173089556
methyl (E)-2-methoxy-4-phenylbut-2-enoate
CID 11171761
butanal;2-phenylacetaldehyde
CID 161135702
sodium;hydrogen sulfite;2-phenylacetaldehyde
CID 158174517
methyl 2-benzyl-4-oxobutanoate
CID 10608348
methyl hydrogen carbonate;phenol
CID 126664263
methyl 6-phenylhexa-3,4-dienoate
CID 10488318
2-benzyl-3-phenylpropanoate;2-phenylacetaldehyde
CID 21117113
methyl (E)-2-[benzyl(formyl)amino]-3-hydroxyprop-2-enoate
CID 10999704
ethane;2-[4-(2-oxoethyl)phenyl]acetaldehyde
CID 90946532

Frequently Asked Questions

What is the IUPAC name of methyl hydrogen carbonate;2-phenylacetaldehyde?
The IUPAC name of methyl hydrogen carbonate;2-phenylacetaldehyde (CID 175092622) is methyl hydrogen carbonate;2-phenylacetaldehyde.
What is the SMILES notation for methyl hydrogen carbonate;2-phenylacetaldehyde?
The canonical SMILES for methyl hydrogen carbonate;2-phenylacetaldehyde is COC(=O)O.O=CCc1ccccc1.
What is the InChIKey of methyl hydrogen carbonate;2-phenylacetaldehyde?
The InChIKey is HRHPGDFKCHWRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C2H4O3/c9-7-6-8-4-2-1-3-5-8;1-5-2(3)4/h1-5,7H,6H2;1H3,(H,3,4).
What are the key properties of methyl hydrogen carbonate;2-phenylacetaldehyde?
methyl hydrogen carbonate;2-phenylacetaldehyde has a molecular weight of 196.20 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen carbonate;2-phenylacetaldehyde is sourced from PubChem (CID 175092622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).