decyl 2,3-dihydroxypropanoate;1,1-diethoxyethane;2,3-dihydroxybenzaldehyde

C26H46O9 — CID 87912270

IUPACdecyl 2,3-dihydroxypropanoate;1,1-diethoxyethane;2,3-dihydroxybenzaldehyde
SMILESCCCCCCCCCCOC(=O)C(O)CO.CCOC(C)OCC.O=Cc1cccc(O)c1O
InChIInChI=1S/C13H26O4.C7H6O3.C6H14O2/c1-2-3-4-5-6-7-8-9-10-17-13(16)12(15)11-14;8-4-5-2-1-3-6(9)7(5)10;1-4-7-6(3)8-5-2/h12,14-15H,2-11H2,1H3;1-4,9-10H;6H,4-5H2,1-3H3
InChIKeyRILZDCRAKUNCTG-UHFFFAOYSA-N
MW502.65 g/mol
LogP4.34
Rot. Bonds16

About decyl 2,3-dihydroxypropanoate;1,1-diethoxyethane;2,3-dihydroxybenzaldehyde

decyl 2,3-dihydroxypropanoate;1,1-diethoxyethane;2,3-dihydroxybenzaldehyde (PubChem CID 87912270) has the molecular formula C26H46O9 and a molecular weight of 502.65 g/mol. Its IUPAC name is decyl 2,3-dihydroxypropanoate;1,1-diethoxyethane;2,3-dihydroxybenzaldehyde.

Molecular Properties

Compound Namedecyl 2,3-dihydroxypropanoate;1,1-diethoxyethane;2,3-dihydroxybenzaldehyde
PubChem CID87912270
Molecular FormulaC26H46O9
Molecular Weight502.65 g/mol
Exact Mass502.31
IUPAC Namedecyl 2,3-dihydroxypropanoate;1,1-diethoxyethane;2,3-dihydroxybenzaldehyde
SMILESCCCCCCCCCCOC(=O)C(O)CO.CCOC(C)OCC.O=Cc1cccc(O)c1O
InChIInChI=1S/C13H26O4.C7H6O3.C6H14O2/c1-2-3-4-5-6-7-8-9-10-17-13(16)12(15)11-14;8-4-5-2-1-3-6(9)7(5)10;1-4-7-6(3)8-5-2/h12,14-15H,2-11H2,1H3;1-4,9-10H;6H,4-5H2,1-3H3
InChIKeyRILZDCRAKUNCTG-UHFFFAOYSA-N
XLogP4.34
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tetradecyl 2,3-dihydroxypropanoate
CID 23624049
tridecyl 2,3-dihydroxypropanoate
CID 141488973
benzoic acid;formic acid;octyl 2-hydroxybutanoate
CID 141252035
pentadecyl 2,3-dihydroxybenzoate
CID 154094059
hexadecyl 2,3-dihydroxybenzoate
CID 14177662
2,3-dihydroxybenzaldehyde
CID 159243971
8-hydroxyoctyl 2-hydroxyoctadecanoate
CID 88959227
heptyl 2-ethoxypropanoate
CID 175702782
CID 173140007
CID 173140007
octacosyl 2-hydroxyoctadecanoate
CID 152554946
octadecyl 2-hydroxydocosanoate
CID 22753830
(2-heptoxy-3-hydroxypropanoyl) 2,3-dihydroxypropanoate
CID 141128540

Frequently Asked Questions

What is the IUPAC name of decyl 2,3-dihydroxypropanoate;1,1-diethoxyethane;2,3-dihydroxybenzaldehyde?
The IUPAC name of decyl 2,3-dihydroxypropanoate;1,1-diethoxyethane;2,3-dihydroxybenzaldehyde (CID 87912270) is decyl 2,3-dihydroxypropanoate;1,1-diethoxyethane;2,3-dihydroxybenzaldehyde.
What is the SMILES notation for decyl 2,3-dihydroxypropanoate;1,1-diethoxyethane;2,3-dihydroxybenzaldehyde?
The canonical SMILES for decyl 2,3-dihydroxypropanoate;1,1-diethoxyethane;2,3-dihydroxybenzaldehyde is CCCCCCCCCCOC(=O)C(O)CO.CCOC(C)OCC.O=Cc1cccc(O)c1O.
What is the InChIKey of decyl 2,3-dihydroxypropanoate;1,1-diethoxyethane;2,3-dihydroxybenzaldehyde?
The InChIKey is RILZDCRAKUNCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4.C7H6O3.C6H14O2/c1-2-3-4-5-6-7-8-9-10-17-13(16)12(15)11-14;8-4-5-2-1-3-6(9)7(5)10;1-4-7-6(3)8-5-2/h12,14-15H,2-11H2,1H3;1-4,9-10H;6H,4-5H2,1-3H3.
What are the key properties of decyl 2,3-dihydroxypropanoate;1,1-diethoxyethane;2,3-dihydroxybenzaldehyde?
decyl 2,3-dihydroxypropanoate;1,1-diethoxyethane;2,3-dihydroxybenzaldehyde has a molecular weight of 502.65 g/mol, XLogP of 4.34, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2,3-dihydroxypropanoate;1,1-diethoxyethane;2,3-dihydroxybenzaldehyde is sourced from PubChem (CID 87912270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).