(E)-12-bromo-6-butyldodec-5-ene

C16H31Br — CID 10086325

IUPAC(E)-12-bromo-6-butyldodec-5-ene
SMILESCCCC/C=C(\CCCC)CCCCCCBr
InChIInChI=1S/C16H31Br/c1-3-5-9-13-16(12-6-4-2)14-10-7-8-11-15-17/h13H,3-12,14-15H2,1-2H3/b16-13+
InChIKeyKQKJKFWRQZQIHO-DTQAZKPQSA-N
MW303.33 g/mol
LogP6.64
Rot. Bonds12

About (E)-12-bromo-6-butyldodec-5-ene

(E)-12-bromo-6-butyldodec-5-ene (PubChem CID 10086325) has the molecular formula C16H31Br and a molecular weight of 303.33 g/mol. Its IUPAC name is (E)-12-bromo-6-butyldodec-5-ene.

Molecular Properties

Compound Name(E)-12-bromo-6-butyldodec-5-ene
PubChem CID10086325
Molecular FormulaC16H31Br
Molecular Weight303.33 g/mol
Exact Mass302.16
IUPAC Name(E)-12-bromo-6-butyldodec-5-ene
SMILESCCCC/C=C(\CCCC)CCCCCCBr
InChIInChI=1S/C16H31Br/c1-3-5-9-13-16(12-6-4-2)14-10-7-8-11-15-17/h13H,3-12,14-15H2,1-2H3/b16-13+
InChIKeyKQKJKFWRQZQIHO-DTQAZKPQSA-N
XLogP6.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.33
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-butyldec-5-ene
CID 15367252
5-butylicos-4-ene
CID 54084142
(E)-5-butyltridec-4-ene
CID 12531554
(E)-6-butylpentadec-6-en-1-ol
CID 10265818
(Z)-6-ethylundec-5-ene
CID 102395453
6-ethyltridec-6-ene
CID 123238287
5-ethyltetradec-5-ene
CID 54129215
(Z)-7-ethyltetradec-7-ene
CID 134978641
13-oct-7-enyltriaconta-1,13-diene
CID 123204509
(E)-1-bromo-5-methylicos-4-ene
CID 172556960
6-but-3-enylundec-5-ene
CID 175604852
(12E,24E,36E,48E,60E,72E,84E,95E,107E,119E,131E,143E,155E,167E,179E)-1,191-dibromo-95-(bromomethyl)hennonacontahecta-12,24,36,48,60,72,84,95,107,119,131,143,155,167,179-pentadecaene
CID 10796678

Frequently Asked Questions

What is the IUPAC name of (E)-12-bromo-6-butyldodec-5-ene?
The IUPAC name of (E)-12-bromo-6-butyldodec-5-ene (CID 10086325) is (E)-12-bromo-6-butyldodec-5-ene.
What is the SMILES notation for (E)-12-bromo-6-butyldodec-5-ene?
The canonical SMILES for (E)-12-bromo-6-butyldodec-5-ene is CCCC/C=C(\CCCC)CCCCCCBr.
What is the InChIKey of (E)-12-bromo-6-butyldodec-5-ene?
The InChIKey is KQKJKFWRQZQIHO-DTQAZKPQSA-N. The full InChI is InChI=1S/C16H31Br/c1-3-5-9-13-16(12-6-4-2)14-10-7-8-11-15-17/h13H,3-12,14-15H2,1-2H3/b16-13+.
What are the key properties of (E)-12-bromo-6-butyldodec-5-ene?
(E)-12-bromo-6-butyldodec-5-ene has a molecular weight of 303.33 g/mol, XLogP of 6.64, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-12-bromo-6-butyldodec-5-ene is sourced from PubChem (CID 10086325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).