carbanide;4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde;yttrium

C14H21O4Y- — CID 158935762

IUPACcarbanide;4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde;yttrium
SMILESO=Cc1ccc(CCCOCC(O)CO)cc1.[CH3-].[Y]
InChIInChI=1S/C13H18O4.CH3.Y/c14-8-12-5-3-11(4-6-12)2-1-7-17-10-13(16)9-15;;/h3-6,8,13,15-16H,1-2,7,9-10H2;1H3;/q;-1;
InChIKeyXARCGXXFKXKCGU-UHFFFAOYSA-N
MW342.22 g/mol
LogP1.25
Rot. Bonds8

About carbanide;4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde;yttrium

carbanide;4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde;yttrium (PubChem CID 158935762) has the molecular formula C14H21O4Y- and a molecular weight of 342.22 g/mol. Its IUPAC name is carbanide;4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde;yttrium.

Molecular Properties

Compound Namecarbanide;4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde;yttrium
PubChem CID158935762
Molecular FormulaC14H21O4Y-
Molecular Weight342.22 g/mol
Exact Mass342.05
IUPAC Namecarbanide;4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde;yttrium
SMILESO=Cc1ccc(CCCOCC(O)CO)cc1.[CH3-].[Y]
InChIInChI=1S/C13H18O4.CH3.Y/c14-8-12-5-3-11(4-6-12)2-1-7-17-10-13(16)9-15;;/h3-6,8,13,15-16H,1-2,7,9-10H2;1H3;/q;-1;
InChIKeyXARCGXXFKXKCGU-UHFFFAOYSA-N
XLogP1.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde;yttrium?
The IUPAC name of carbanide;4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde;yttrium (CID 158935762) is carbanide;4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde;yttrium.
What is the SMILES notation for carbanide;4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde;yttrium?
The canonical SMILES for carbanide;4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde;yttrium is O=Cc1ccc(CCCOCC(O)CO)cc1.[CH3-].[Y].
What is the InChIKey of carbanide;4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde;yttrium?
The InChIKey is XARCGXXFKXKCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4.CH3.Y/c14-8-12-5-3-11(4-6-12)2-1-7-17-10-13(16)9-15;;/h3-6,8,13,15-16H,1-2,7,9-10H2;1H3;/q;-1;.
What are the key properties of carbanide;4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde;yttrium?
carbanide;4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde;yttrium has a molecular weight of 342.22 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;4-[3-(2,3-dihydroxypropoxy)propyl]benzaldehyde;yttrium is sourced from PubChem (CID 158935762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).