(E)-1-bromo-16,16-dimethoxyhexadec-3-ene

C18H35BrO2 — CID 163205542

IUPAC(E)-1-bromo-16,16-dimethoxyhexadec-3-ene
SMILESCOC(CCCCCCCCCCC/C=C/CCBr)OC
InChIInChI=1S/C18H35BrO2/c1-20-18(21-2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19/h11,13,18H,3-10,12,14-17H2,1-2H3/b13-11+
InChIKeyMZIOOVPQQXYHSX-ACCUITESSA-N
MW363.38 g/mol
LogP6.24
Rot. Bonds16

About (E)-1-bromo-16,16-dimethoxyhexadec-3-ene

(E)-1-bromo-16,16-dimethoxyhexadec-3-ene (PubChem CID 163205542) has the molecular formula C18H35BrO2 and a molecular weight of 363.38 g/mol. Its IUPAC name is (E)-1-bromo-16,16-dimethoxyhexadec-3-ene.

Molecular Properties

Compound Name(E)-1-bromo-16,16-dimethoxyhexadec-3-ene
PubChem CID163205542
Molecular FormulaC18H35BrO2
Molecular Weight363.38 g/mol
Exact Mass362.18
IUPAC Name(E)-1-bromo-16,16-dimethoxyhexadec-3-ene
SMILESCOC(CCCCCCCCCCC/C=C/CCBr)OC
InChIInChI=1S/C18H35BrO2/c1-20-18(21-2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19/h11,13,18H,3-10,12,14-17H2,1-2H3/b13-11+
InChIKeyMZIOOVPQQXYHSX-ACCUITESSA-N
XLogP6.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.38
LogP ≤ 56.24
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-bromo-18,18-dimethoxyoctadec-3-ene
CID 163205986
(Z)-16,16-dimethoxyhexadec-7-ene
CID 6438015
1-chloro-11,11-dimethoxyundec-4-ene
CID 165174939
(E)-1-iodo-15,15-dimethoxypentadec-3-ene
CID 163205538
(E)-17,17-dimethoxyheptadec-3-en-1-ol
CID 163205461
(Z)-1-chloro-9,9-dimethoxynon-3-ene
CID 163205549
(E,14R)-1,1-dimethoxy-14-methylhexadec-8-ene
CID 6450378
(Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene
CID 163205524
15,15-dimethoxypentadeca-3,5-diene
CID 168861653
12,12-dimethoxydodeca-3,5-diene
CID 168861657
(3E)-17,17-dimethoxyheptadeca-1,3-diene
CID 163205429
(3Z)-10,10-dimethoxydeca-1,3-diene
CID 163205940

Frequently Asked Questions

What is the IUPAC name of (E)-1-bromo-16,16-dimethoxyhexadec-3-ene?
The IUPAC name of (E)-1-bromo-16,16-dimethoxyhexadec-3-ene (CID 163205542) is (E)-1-bromo-16,16-dimethoxyhexadec-3-ene.
What is the SMILES notation for (E)-1-bromo-16,16-dimethoxyhexadec-3-ene?
The canonical SMILES for (E)-1-bromo-16,16-dimethoxyhexadec-3-ene is COC(CCCCCCCCCCC/C=C/CCBr)OC.
What is the InChIKey of (E)-1-bromo-16,16-dimethoxyhexadec-3-ene?
The InChIKey is MZIOOVPQQXYHSX-ACCUITESSA-N. The full InChI is InChI=1S/C18H35BrO2/c1-20-18(21-2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19/h11,13,18H,3-10,12,14-17H2,1-2H3/b13-11+.
What are the key properties of (E)-1-bromo-16,16-dimethoxyhexadec-3-ene?
(E)-1-bromo-16,16-dimethoxyhexadec-3-ene has a molecular weight of 363.38 g/mol, XLogP of 6.24, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bromo-16,16-dimethoxyhexadec-3-ene is sourced from PubChem (CID 163205542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).