bis(4-bromobutyl) butanedioate

C12H20Br2O4 — CID 90257094

IUPACbis(4-bromobutyl) butanedioate
SMILESO=C(CCC(=O)OCCCCBr)OCCCCBr
InChIInChI=1S/C12H20Br2O4/c13-7-1-3-9-17-11(15)5-6-12(16)18-10-4-2-8-14/h1-10H2
InChIKeyBIBXZKIQVUQRDD-UHFFFAOYSA-N
MW388.10 g/mol
LogP3.20
Rot. Bonds11

About bis(4-bromobutyl) butanedioate

bis(4-bromobutyl) butanedioate (PubChem CID 90257094) has the molecular formula C12H20Br2O4 and a molecular weight of 388.10 g/mol. Its IUPAC name is bis(4-bromobutyl) butanedioate.

Molecular Properties

Compound Namebis(4-bromobutyl) butanedioate
PubChem CID90257094
Molecular FormulaC12H20Br2O4
Molecular Weight388.10 g/mol
Exact Mass385.97
IUPAC Namebis(4-bromobutyl) butanedioate
SMILESO=C(CCC(=O)OCCCCBr)OCCCCBr
InChIInChI=1S/C12H20Br2O4/c13-7-1-3-9-17-11(15)5-6-12(16)18-10-4-2-8-14/h1-10H2
InChIKeyBIBXZKIQVUQRDD-UHFFFAOYSA-N
XLogP3.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.10
LogP ≤ 53.20
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'}

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Related Compounds

6-(6-bromohexanoyloxy)hexyl 6-bromohexanoate
CID 20500750
8-bromooctyl 7-bromoheptanoate
CID 102434527
10-bromodecyl 8-bromooctanoate
CID 71420607
4-O-(7-bromoheptyl) 1-O-pentyl butanedioate
CID 91701512
bis(3-bromopropyl) hexanedioate
CID 11188379
2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate
CID 176764920
9-hydroxynonyl 8-bromooctanoate
CID 71420603
nonyl 7-bromoheptanoate
CID 167312747
7-bromoheptyl dodecanoate
CID 167312758
9-bromononyl octanoate
CID 170743021
2-fluoroethyl 6-bromohexanoate
CID 9846
9-bromononyl 4-cyclopenta-2,4-dien-1-ylbutanoate
CID 101135131

Frequently Asked Questions

What is the IUPAC name of bis(4-bromobutyl) butanedioate?
The IUPAC name of bis(4-bromobutyl) butanedioate (CID 90257094) is bis(4-bromobutyl) butanedioate.
What is the SMILES notation for bis(4-bromobutyl) butanedioate?
The canonical SMILES for bis(4-bromobutyl) butanedioate is O=C(CCC(=O)OCCCCBr)OCCCCBr.
What is the InChIKey of bis(4-bromobutyl) butanedioate?
The InChIKey is BIBXZKIQVUQRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20Br2O4/c13-7-1-3-9-17-11(15)5-6-12(16)18-10-4-2-8-14/h1-10H2.
What are the key properties of bis(4-bromobutyl) butanedioate?
bis(4-bromobutyl) butanedioate has a molecular weight of 388.10 g/mol, XLogP of 3.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-bromobutyl) butanedioate is sourced from PubChem (CID 90257094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).