bis[(E)-non-2-enyl] 9-(bromomethyl)heptadecanedioate

C36H65BrO4 — CID 146415867

IUPACbis[(E)-non-2-enyl] 9-(bromomethyl)heptadecanedioate
SMILESCCCCCC/C=C/COC(=O)CCCCCCCC(CBr)CCCCCCCC(=O)OC/C=C/CCCCCC
InChIInChI=1S/C36H65BrO4/c1-3-5-7-9-11-19-25-31-40-35(38)29-23-17-13-15-21-27-34(33-37)28-22-16-14-18-24-30-36(39)41-32-26-20-12-10-8-6-4-2/h19-20,25-26,34H,3-18,21-24,27-33H2,1-2H3/b25-19+,26-20+
InChIKeyWIGVMHRMFLYYAL-FQHZWJPGSA-N
MW641.82 g/mol
LogP11.60
Rot. Bonds31

About bis[(E)-non-2-enyl] 9-(bromomethyl)heptadecanedioate

bis[(E)-non-2-enyl] 9-(bromomethyl)heptadecanedioate (PubChem CID 146415867) has the molecular formula C36H65BrO4 and a molecular weight of 641.82 g/mol. Its IUPAC name is bis[(E)-non-2-enyl] 9-(bromomethyl)heptadecanedioate.

Molecular Properties

Compound Namebis[(E)-non-2-enyl] 9-(bromomethyl)heptadecanedioate
PubChem CID146415867
Molecular FormulaC36H65BrO4
Molecular Weight641.82 g/mol
Exact Mass640.41
IUPAC Namebis[(E)-non-2-enyl] 9-(bromomethyl)heptadecanedioate
SMILESCCCCCC/C=C/COC(=O)CCCCCCCC(CBr)CCCCCCCC(=O)OC/C=C/CCCCCC
InChIInChI=1S/C36H65BrO4/c1-3-5-7-9-11-19-25-31-40-35(38)29-23-17-13-15-21-27-34(33-37)28-22-16-14-18-24-30-36(39)41-32-26-20-12-10-8-6-4-2/h19-20,25-26,34H,3-18,21-24,27-33H2,1-2H3/b25-19+,26-20+
InChIKeyWIGVMHRMFLYYAL-FQHZWJPGSA-N
XLogP11.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.82
LogP ≤ 511.60
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(Z)-non-2-enyl] decanoate
CID 88564768
[(Z)-undec-2-enyl] 8-(2-oxoethyl)heptadecanoate
CID 169098024
bis(undec-2-enyl) 7-hydroxytridecanedioate
CID 123671747
[(E)-non-2-enyl] 4-bromobutanoate
CID 156692547
[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate
CID 167102599
[(Z)-tridec-2-enyl] 6-[2-(dimethylamino)ethyl]pentadecanoate
CID 167102584
bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate
CID 123979530
1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
CID 76959706
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324

Frequently Asked Questions

What is the IUPAC name of bis[(E)-non-2-enyl] 9-(bromomethyl)heptadecanedioate?
The IUPAC name of bis[(E)-non-2-enyl] 9-(bromomethyl)heptadecanedioate (CID 146415867) is bis[(E)-non-2-enyl] 9-(bromomethyl)heptadecanedioate.
What is the SMILES notation for bis[(E)-non-2-enyl] 9-(bromomethyl)heptadecanedioate?
The canonical SMILES for bis[(E)-non-2-enyl] 9-(bromomethyl)heptadecanedioate is CCCCCC/C=C/COC(=O)CCCCCCCC(CBr)CCCCCCCC(=O)OC/C=C/CCCCCC.
What is the InChIKey of bis[(E)-non-2-enyl] 9-(bromomethyl)heptadecanedioate?
The InChIKey is WIGVMHRMFLYYAL-FQHZWJPGSA-N. The full InChI is InChI=1S/C36H65BrO4/c1-3-5-7-9-11-19-25-31-40-35(38)29-23-17-13-15-21-27-34(33-37)28-22-16-14-18-24-30-36(39)41-32-26-20-12-10-8-6-4-2/h19-20,25-26,34H,3-18,21-24,27-33H2,1-2H3/b25-19+,26-20+.
What are the key properties of bis[(E)-non-2-enyl] 9-(bromomethyl)heptadecanedioate?
bis[(E)-non-2-enyl] 9-(bromomethyl)heptadecanedioate has a molecular weight of 641.82 g/mol, XLogP of 11.60, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-non-2-enyl] 9-(bromomethyl)heptadecanedioate is sourced from PubChem (CID 146415867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).