diethyl 2-(bromomethyl)heptanedioate

C12H21BrO4 — CID 131852728

IUPACdiethyl 2-(bromomethyl)heptanedioate
SMILESCCOC(=O)CCCCC(CBr)C(=O)OCC
InChIInChI=1S/C12H21BrO4/c1-3-16-11(14)8-6-5-7-10(9-13)12(15)17-4-2/h10H,3-9H2,1-2H3
InChIKeyKVJXNHKGRTUQOU-UHFFFAOYSA-N
MW309.20 g/mol
LogP2.68
Rot. Bonds9

About diethyl 2-(bromomethyl)heptanedioate

diethyl 2-(bromomethyl)heptanedioate (PubChem CID 131852728) has the molecular formula C12H21BrO4 and a molecular weight of 309.20 g/mol. Its IUPAC name is diethyl 2-(bromomethyl)heptanedioate.

Molecular Properties

Compound Namediethyl 2-(bromomethyl)heptanedioate
PubChem CID131852728
Molecular FormulaC12H21BrO4
Molecular Weight309.20 g/mol
Exact Mass308.06
IUPAC Namediethyl 2-(bromomethyl)heptanedioate
SMILESCCOC(=O)CCCCC(CBr)C(=O)OCC
InChIInChI=1S/C12H21BrO4/c1-3-16-11(14)8-6-5-7-10(9-13)12(15)17-4-2/h10H,3-9H2,1-2H3
InChIKeyKVJXNHKGRTUQOU-UHFFFAOYSA-N
XLogP2.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-(bromomethyl)heptanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl hexanedioate
CID 160747628
ethyl 6-pentylpentadecanoate
CID 86165388
diethyl 2-methylicosanedioate
CID 87117877
ethyl 6-bromo-6-chlorohexanoate
CID 126750631
diethyl 2-methyltridecanedioate
CID 87116359
diethyl icosanedioate
CID 5058538
diethyl 2-(2-methyl-2-nitropropyl)heptanedioate
CID 139389059
bismuthane;ethyl 6-methylheptanoate
CID 175540267
ethyl 17-methyloctadecanoate
CID 122524767
ethyl 9-hydroxyhexadecanoate
CID 129223650
ethyl hexanoate;icosan-9-ol
CID 170307384
ethyl 9,10-dimethylhexadecanoate
CID 71392798

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(bromomethyl)heptanedioate?
The IUPAC name of diethyl 2-(bromomethyl)heptanedioate (CID 131852728) is diethyl 2-(bromomethyl)heptanedioate.
What is the SMILES notation for diethyl 2-(bromomethyl)heptanedioate?
The canonical SMILES for diethyl 2-(bromomethyl)heptanedioate is CCOC(=O)CCCCC(CBr)C(=O)OCC.
What is the InChIKey of diethyl 2-(bromomethyl)heptanedioate?
The InChIKey is KVJXNHKGRTUQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO4/c1-3-16-11(14)8-6-5-7-10(9-13)12(15)17-4-2/h10H,3-9H2,1-2H3.
What are the key properties of diethyl 2-(bromomethyl)heptanedioate?
diethyl 2-(bromomethyl)heptanedioate has a molecular weight of 309.20 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(bromomethyl)heptanedioate is sourced from PubChem (CID 131852728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).