2,5-dibromo-5-ethoxycarbonylheptanoic acid

C10H16Br2O4 — CID 87151819

IUPAC2,5-dibromo-5-ethoxycarbonylheptanoic acid
SMILESCCOC(=O)C(Br)(CC)CCC(Br)C(=O)O
InChIInChI=1S/C10H16Br2O4/c1-3-10(12,9(15)16-4-2)6-5-7(11)8(13)14/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyLLDIVJVYYIYSBD-UHFFFAOYSA-N
MW360.04 g/mol
LogP2.72
Rot. Bonds7

About 2,5-dibromo-5-ethoxycarbonylheptanoic acid

2,5-dibromo-5-ethoxycarbonylheptanoic acid (PubChem CID 87151819) has the molecular formula C10H16Br2O4 and a molecular weight of 360.04 g/mol. Its IUPAC name is 2,5-dibromo-5-ethoxycarbonylheptanoic acid.

Molecular Properties

Compound Name2,5-dibromo-5-ethoxycarbonylheptanoic acid
PubChem CID87151819
Molecular FormulaC10H16Br2O4
Molecular Weight360.04 g/mol
Exact Mass357.94
IUPAC Name2,5-dibromo-5-ethoxycarbonylheptanoic acid
SMILESCCOC(=O)C(Br)(CC)CCC(Br)C(=O)O
InChIInChI=1S/C10H16Br2O4/c1-3-10(12,9(15)16-4-2)6-5-7(11)8(13)14/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyLLDIVJVYYIYSBD-UHFFFAOYSA-N
XLogP2.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.04
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2-dibromobutanoate
CID 11265786
2-bromo-20-ethoxy-20-oxoicosanoic acid
CID 175399012
ethyl 2,3-dibromo-3-hydroxy-2-methylpropanoate
CID 175032866
triethyl 1,2-dibromoethane-1,1,2-tricarboxylate
CID 121223681
2-bromo-4,4-dimethylpentanoic acid;ethyl 2-bromo-4,4-dimethylpentanoate
CID 165001540
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
CID 14932665
3-ethoxycarbonyl-2,3-diethylpentanoic acid
CID 89049085
2-ethoxycarbonyl-2-ethyl-6-methylheptanoic acid
CID 103974556
ethyl 2,2-dibromo-3-oxobutanoate
CID 11231534
2-bromohexanoic acid;ethane
CID 88646283
ethyl 5-amino-2-bromo-2-methylpentanoate
CID 155676836

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-5-ethoxycarbonylheptanoic acid?
The IUPAC name of 2,5-dibromo-5-ethoxycarbonylheptanoic acid (CID 87151819) is 2,5-dibromo-5-ethoxycarbonylheptanoic acid.
What is the SMILES notation for 2,5-dibromo-5-ethoxycarbonylheptanoic acid?
The canonical SMILES for 2,5-dibromo-5-ethoxycarbonylheptanoic acid is CCOC(=O)C(Br)(CC)CCC(Br)C(=O)O.
What is the InChIKey of 2,5-dibromo-5-ethoxycarbonylheptanoic acid?
The InChIKey is LLDIVJVYYIYSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Br2O4/c1-3-10(12,9(15)16-4-2)6-5-7(11)8(13)14/h7H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2,5-dibromo-5-ethoxycarbonylheptanoic acid?
2,5-dibromo-5-ethoxycarbonylheptanoic acid has a molecular weight of 360.04 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-5-ethoxycarbonylheptanoic acid is sourced from PubChem (CID 87151819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).