benzaldehyde;carbonic acid;hydrate

C16H18O9 — CID 173060917

IUPACbenzaldehyde;carbonic acid;hydrate
SMILESO.O=C(O)O.O=C(O)O.O=Cc1ccccc1.O=Cc1ccccc1
InChIInChI=1S/2C7H6O.2CH2O3.H2O/c2*8-6-7-4-2-1-3-5-7;2*2-1(3)4;/h2*1-6H;2*(H2,2,3,4);1H2
InChIKeyQHFSJMAFSHOGBC-UHFFFAOYSA-N
MW354.31 g/mol
LogP2.62
Rot. Bonds2

About benzaldehyde;carbonic acid;hydrate

benzaldehyde;carbonic acid;hydrate (PubChem CID 173060917) has the molecular formula C16H18O9 and a molecular weight of 354.31 g/mol. Its IUPAC name is benzaldehyde;carbonic acid;hydrate.

Molecular Properties

Compound Namebenzaldehyde;carbonic acid;hydrate
PubChem CID173060917
Molecular FormulaC16H18O9
Molecular Weight354.31 g/mol
Exact Mass354.10
IUPAC Namebenzaldehyde;carbonic acid;hydrate
SMILESO.O=C(O)O.O=C(O)O.O=Cc1ccccc1.O=Cc1ccccc1
InChIInChI=1S/2C7H6O.2CH2O3.H2O/c2*8-6-7-4-2-1-3-5-7;2*2-1(3)4;/h2*1-6H;2*(H2,2,3,4);1H2
InChIKeyQHFSJMAFSHOGBC-UHFFFAOYSA-N
XLogP2.62
TPSA180.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 86741597
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benzaldehyde;ethane
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CID 22005957
acetyl chloride;benzaldehyde
CID 88812659
benzaldehyde;2,2,2-trifluoroacetic acid
CID 160861235
benzaldehyde;2,3-dihydroxybutanedioic acid
CID 159567937
benzaldehyde;methanethiol
CID 142053607
benzaldehyde;formamide
CID 87258384
aminophosphonous acid;benzaldehyde
CID 87549202
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CID 21322755
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CID 163498156

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;carbonic acid;hydrate?
The IUPAC name of benzaldehyde;carbonic acid;hydrate (CID 173060917) is benzaldehyde;carbonic acid;hydrate.
What is the SMILES notation for benzaldehyde;carbonic acid;hydrate?
The canonical SMILES for benzaldehyde;carbonic acid;hydrate is O.O=C(O)O.O=C(O)O.O=Cc1ccccc1.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;carbonic acid;hydrate?
The InChIKey is QHFSJMAFSHOGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O.2CH2O3.H2O/c2*8-6-7-4-2-1-3-5-7;2*2-1(3)4;/h2*1-6H;2*(H2,2,3,4);1H2.
What are the key properties of benzaldehyde;carbonic acid;hydrate?
benzaldehyde;carbonic acid;hydrate has a molecular weight of 354.31 g/mol, XLogP of 2.62, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;carbonic acid;hydrate is sourced from PubChem (CID 173060917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).