(E)-1-bromo-3,6-dimethylhept-2-ene;triphenylphosphane

C27H32BrP — CID 87714786

IUPAC(E)-1-bromo-3,6-dimethylhept-2-ene;triphenylphosphane
SMILESC/C(=C\CBr)CCC(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C9H17Br/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2)4-5-9(3)6-7-10/h1-15H;6,8H,4-5,7H2,1-3H3/b;9-6+
InChIKeyLOOYBTFIMQNLEE-RRJFPGPQSA-N
MW467.43 g/mol
LogP7.21
Rot. Bonds7

About (E)-1-bromo-3,6-dimethylhept-2-ene;triphenylphosphane

(E)-1-bromo-3,6-dimethylhept-2-ene;triphenylphosphane (PubChem CID 87714786) has the molecular formula C27H32BrP and a molecular weight of 467.43 g/mol. Its IUPAC name is (E)-1-bromo-3,6-dimethylhept-2-ene;triphenylphosphane.

Molecular Properties

Compound Name(E)-1-bromo-3,6-dimethylhept-2-ene;triphenylphosphane
PubChem CID87714786
Molecular FormulaC27H32BrP
Molecular Weight467.43 g/mol
Exact Mass466.14
IUPAC Name(E)-1-bromo-3,6-dimethylhept-2-ene;triphenylphosphane
SMILESC/C(=C\CBr)CCC(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C9H17Br/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2)4-5-9(3)6-7-10/h1-15H;6,8H,4-5,7H2,1-3H3/b;9-6+
InChIKeyLOOYBTFIMQNLEE-RRJFPGPQSA-N
XLogP7.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.43
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-bromo-3,6-dimethylhept-2-ene;triphenylphosphane?
The IUPAC name of (E)-1-bromo-3,6-dimethylhept-2-ene;triphenylphosphane (CID 87714786) is (E)-1-bromo-3,6-dimethylhept-2-ene;triphenylphosphane.
What is the SMILES notation for (E)-1-bromo-3,6-dimethylhept-2-ene;triphenylphosphane?
The canonical SMILES for (E)-1-bromo-3,6-dimethylhept-2-ene;triphenylphosphane is C/C(=C\CBr)CCC(C)C.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (E)-1-bromo-3,6-dimethylhept-2-ene;triphenylphosphane?
The InChIKey is LOOYBTFIMQNLEE-RRJFPGPQSA-N. The full InChI is InChI=1S/C18H15P.C9H17Br/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(2)4-5-9(3)6-7-10/h1-15H;6,8H,4-5,7H2,1-3H3/b;9-6+.
What are the key properties of (E)-1-bromo-3,6-dimethylhept-2-ene;triphenylphosphane?
(E)-1-bromo-3,6-dimethylhept-2-ene;triphenylphosphane has a molecular weight of 467.43 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bromo-3,6-dimethylhept-2-ene;triphenylphosphane is sourced from PubChem (CID 87714786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).