3-bromo-4-(1-hydroxyoctoxy)phthalic acid

C16H21BrO6 — CID 141027302

IUPAC3-bromo-4-(1-hydroxyoctoxy)phthalic acid
SMILESCCCCCCCC(O)Oc1ccc(C(=O)O)c(C(=O)O)c1Br
InChIInChI=1S/C16H21BrO6/c1-2-3-4-5-6-7-12(18)23-11-9-8-10(15(19)20)13(14(11)17)16(21)22/h8-9,12,18H,2-7H2,1H3,(H,19,20)(H,21,22)
InChIKeySEWOUOHZDDDUPA-UHFFFAOYSA-N
MW389.24 g/mol
LogP3.90
Rot. Bonds10

About 3-bromo-4-(1-hydroxyoctoxy)phthalic acid

3-bromo-4-(1-hydroxyoctoxy)phthalic acid (PubChem CID 141027302) has the molecular formula C16H21BrO6 and a molecular weight of 389.24 g/mol. Its IUPAC name is 3-bromo-4-(1-hydroxyoctoxy)phthalic acid.

Molecular Properties

Compound Name3-bromo-4-(1-hydroxyoctoxy)phthalic acid
PubChem CID141027302
Molecular FormulaC16H21BrO6
Molecular Weight389.24 g/mol
Exact Mass388.05
IUPAC Name3-bromo-4-(1-hydroxyoctoxy)phthalic acid
SMILESCCCCCCCC(O)Oc1ccc(C(=O)O)c(C(=O)O)c1Br
InChIInChI=1S/C16H21BrO6/c1-2-3-4-5-6-7-12(18)23-11-9-8-10(15(19)20)13(14(11)17)16(21)22/h8-9,12,18H,2-7H2,1H3,(H,19,20)(H,21,22)
InChIKeySEWOUOHZDDDUPA-UHFFFAOYSA-N
XLogP3.90
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1-hydroxyoctoxy)phthalic acid?
The IUPAC name of 3-bromo-4-(1-hydroxyoctoxy)phthalic acid (CID 141027302) is 3-bromo-4-(1-hydroxyoctoxy)phthalic acid.
What is the SMILES notation for 3-bromo-4-(1-hydroxyoctoxy)phthalic acid?
The canonical SMILES for 3-bromo-4-(1-hydroxyoctoxy)phthalic acid is CCCCCCCC(O)Oc1ccc(C(=O)O)c(C(=O)O)c1Br.
What is the InChIKey of 3-bromo-4-(1-hydroxyoctoxy)phthalic acid?
The InChIKey is SEWOUOHZDDDUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO6/c1-2-3-4-5-6-7-12(18)23-11-9-8-10(15(19)20)13(14(11)17)16(21)22/h8-9,12,18H,2-7H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-bromo-4-(1-hydroxyoctoxy)phthalic acid?
3-bromo-4-(1-hydroxyoctoxy)phthalic acid has a molecular weight of 389.24 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1-hydroxyoctoxy)phthalic acid is sourced from PubChem (CID 141027302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).