butyl 3,4,4-tribromo-2-methylidenebutanoate

C9H13Br3O2 — CID 19901701

IUPACbutyl 3,4,4-tribromo-2-methylidenebutanoate
SMILESC=C(C(=O)OCCCC)C(Br)C(Br)Br
InChIInChI=1S/C9H13Br3O2/c1-3-4-5-14-9(13)6(2)7(10)8(11)12/h7-8H,2-5H2,1H3
InChIKeyPBWRMEXTARBYGA-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.77
Rot. Bonds6

About butyl 3,4,4-tribromo-2-methylidenebutanoate

butyl 3,4,4-tribromo-2-methylidenebutanoate (PubChem CID 19901701) has the molecular formula C9H13Br3O2 and a molecular weight of 392.91 g/mol. Its IUPAC name is butyl 3,4,4-tribromo-2-methylidenebutanoate.

Molecular Properties

Compound Namebutyl 3,4,4-tribromo-2-methylidenebutanoate
PubChem CID19901701
Molecular FormulaC9H13Br3O2
Molecular Weight392.91 g/mol
Exact Mass389.85
IUPAC Namebutyl 3,4,4-tribromo-2-methylidenebutanoate
SMILESC=C(C(=O)OCCCC)C(Br)C(Br)Br
InChIInChI=1S/C9H13Br3O2/c1-3-4-5-14-9(13)6(2)7(10)8(11)12/h7-8H,2-5H2,1H3
InChIKeyPBWRMEXTARBYGA-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 3,4,4-tribromo-2-methylidenebutanoate?
The IUPAC name of butyl 3,4,4-tribromo-2-methylidenebutanoate (CID 19901701) is butyl 3,4,4-tribromo-2-methylidenebutanoate.
What is the SMILES notation for butyl 3,4,4-tribromo-2-methylidenebutanoate?
The canonical SMILES for butyl 3,4,4-tribromo-2-methylidenebutanoate is C=C(C(=O)OCCCC)C(Br)C(Br)Br.
What is the InChIKey of butyl 3,4,4-tribromo-2-methylidenebutanoate?
The InChIKey is PBWRMEXTARBYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Br3O2/c1-3-4-5-14-9(13)6(2)7(10)8(11)12/h7-8H,2-5H2,1H3.
What are the key properties of butyl 3,4,4-tribromo-2-methylidenebutanoate?
butyl 3,4,4-tribromo-2-methylidenebutanoate has a molecular weight of 392.91 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,4,4-tribromo-2-methylidenebutanoate is sourced from PubChem (CID 19901701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).