11-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]undecanoic acid

C23H37NO7 — CID 139587804

IUPAC11-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]undecanoic acid
SMILESCOC1COC(Oc2cccc(CCCCCCCCCCC(=O)O)c2N)C(O)C1O
InChIInChI=1S/C23H37NO7/c1-29-18-15-30-23(22(28)21(18)27)31-17-13-10-12-16(20(17)24)11-8-6-4-2-3-5-7-9-14-19(25)26/h10,12-13,18,21-23,27-28H,2-9,11,14-15,24H2,1H3,(H,25,26)
InChIKeyLLMFZOVGNJJJID-UHFFFAOYSA-N
MW439.55 g/mol
LogP2.88
Rot. Bonds14

About 11-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]undecanoic acid

11-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]undecanoic acid (PubChem CID 139587804) has the molecular formula C23H37NO7 and a molecular weight of 439.55 g/mol. Its IUPAC name is 11-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]undecanoic acid.

Molecular Properties

Compound Name11-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]undecanoic acid
PubChem CID139587804
Molecular FormulaC23H37NO7
Molecular Weight439.55 g/mol
Exact Mass439.26
IUPAC Name11-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]undecanoic acid
SMILESCOC1COC(Oc2cccc(CCCCCCCCCCC(=O)O)c2N)C(O)C1O
InChIInChI=1S/C23H37NO7/c1-29-18-15-30-23(22(28)21(18)27)31-17-13-10-12-16(20(17)24)11-8-6-4-2-3-5-7-9-14-19(25)26/h10,12-13,18,21-23,27-28H,2-9,11,14-15,24H2,1H3,(H,25,26)
InChIKeyLLMFZOVGNJJJID-UHFFFAOYSA-N
XLogP2.88
TPSA131.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]undecanoic acid?
The IUPAC name of 11-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]undecanoic acid (CID 139587804) is 11-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]undecanoic acid.
What is the SMILES notation for 11-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]undecanoic acid?
The canonical SMILES for 11-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]undecanoic acid is COC1COC(Oc2cccc(CCCCCCCCCCC(=O)O)c2N)C(O)C1O.
What is the InChIKey of 11-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]undecanoic acid?
The InChIKey is LLMFZOVGNJJJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO7/c1-29-18-15-30-23(22(28)21(18)27)31-17-13-10-12-16(20(17)24)11-8-6-4-2-3-5-7-9-14-19(25)26/h10,12-13,18,21-23,27-28H,2-9,11,14-15,24H2,1H3,(H,25,26).
What are the key properties of 11-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]undecanoic acid?
11-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]undecanoic acid has a molecular weight of 439.55 g/mol, XLogP of 2.88, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-amino-3-(3,4-dihydroxy-5-methoxyoxan-2-yl)oxyphenyl]undecanoic acid is sourced from PubChem (CID 139587804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).