carbon dioxide;methyl 2-hydroxy-4-[3-(5-hydroxy-2-methoxy-4-methylphenoxy)propoxy]-5-methylbenzoate

C21H24O9 — CID 123662885

IUPACcarbon dioxide;methyl 2-hydroxy-4-[3-(5-hydroxy-2-methoxy-4-methylphenoxy)propoxy]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(OCCCOc2cc(O)c(C)cc2OC)cc1O.O=C=O
InChIInChI=1S/C20H24O7.CO2/c1-12-9-18(24-3)19(10-15(12)21)27-7-5-6-26-17-11-16(22)14(8-13(17)2)20(23)25-4;2-1-3/h8-11,21-22H,5-7H2,1-4H3;
InChIKeyOFZYIGYBCIYDKC-UHFFFAOYSA-N
MW420.41 g/mol
LogP2.77
Rot. Bonds8

About carbon dioxide;methyl 2-hydroxy-4-[3-(5-hydroxy-2-methoxy-4-methylphenoxy)propoxy]-5-methylbenzoate

carbon dioxide;methyl 2-hydroxy-4-[3-(5-hydroxy-2-methoxy-4-methylphenoxy)propoxy]-5-methylbenzoate (PubChem CID 123662885) has the molecular formula C21H24O9 and a molecular weight of 420.41 g/mol. Its IUPAC name is carbon dioxide;methyl 2-hydroxy-4-[3-(5-hydroxy-2-methoxy-4-methylphenoxy)propoxy]-5-methylbenzoate.

Molecular Properties

Compound Namecarbon dioxide;methyl 2-hydroxy-4-[3-(5-hydroxy-2-methoxy-4-methylphenoxy)propoxy]-5-methylbenzoate
PubChem CID123662885
Molecular FormulaC21H24O9
Molecular Weight420.41 g/mol
Exact Mass420.14
IUPAC Namecarbon dioxide;methyl 2-hydroxy-4-[3-(5-hydroxy-2-methoxy-4-methylphenoxy)propoxy]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(OCCCOc2cc(O)c(C)cc2OC)cc1O.O=C=O
InChIInChI=1S/C20H24O7.CO2/c1-12-9-18(24-3)19(10-15(12)21)27-7-5-6-26-17-11-16(22)14(8-13(17)2)20(23)25-4;2-1-3/h8-11,21-22H,5-7H2,1-4H3;
InChIKeyOFZYIGYBCIYDKC-UHFFFAOYSA-N
XLogP2.77
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;methyl 2-hydroxy-4-[3-(5-hydroxy-2-methoxy-4-methylphenoxy)propoxy]-5-methylbenzoate?
The IUPAC name of carbon dioxide;methyl 2-hydroxy-4-[3-(5-hydroxy-2-methoxy-4-methylphenoxy)propoxy]-5-methylbenzoate (CID 123662885) is carbon dioxide;methyl 2-hydroxy-4-[3-(5-hydroxy-2-methoxy-4-methylphenoxy)propoxy]-5-methylbenzoate.
What is the SMILES notation for carbon dioxide;methyl 2-hydroxy-4-[3-(5-hydroxy-2-methoxy-4-methylphenoxy)propoxy]-5-methylbenzoate?
The canonical SMILES for carbon dioxide;methyl 2-hydroxy-4-[3-(5-hydroxy-2-methoxy-4-methylphenoxy)propoxy]-5-methylbenzoate is COC(=O)c1cc(C)c(OCCCOc2cc(O)c(C)cc2OC)cc1O.O=C=O.
What is the InChIKey of carbon dioxide;methyl 2-hydroxy-4-[3-(5-hydroxy-2-methoxy-4-methylphenoxy)propoxy]-5-methylbenzoate?
The InChIKey is OFZYIGYBCIYDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O7.CO2/c1-12-9-18(24-3)19(10-15(12)21)27-7-5-6-26-17-11-16(22)14(8-13(17)2)20(23)25-4;2-1-3/h8-11,21-22H,5-7H2,1-4H3;.
What are the key properties of carbon dioxide;methyl 2-hydroxy-4-[3-(5-hydroxy-2-methoxy-4-methylphenoxy)propoxy]-5-methylbenzoate?
carbon dioxide;methyl 2-hydroxy-4-[3-(5-hydroxy-2-methoxy-4-methylphenoxy)propoxy]-5-methylbenzoate has a molecular weight of 420.41 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;methyl 2-hydroxy-4-[3-(5-hydroxy-2-methoxy-4-methylphenoxy)propoxy]-5-methylbenzoate is sourced from PubChem (CID 123662885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).