(5E)-4-(2-bromo-1-ethoxyethoxy)nona-1,5-diene

C13H23BrO2 — CID 134936737

IUPAC(5E)-4-(2-bromo-1-ethoxyethoxy)nona-1,5-diene
SMILESC=CCC(/C=C/CCC)OC(CBr)OCC
InChIInChI=1S/C13H23BrO2/c1-4-7-8-10-12(9-5-2)16-13(11-14)15-6-3/h5,8,10,12-13H,2,4,6-7,9,11H2,1,3H3/b10-8+
InChIKeyPFSIPMKKCQGXEU-CSKARUKUSA-N
MW291.23 g/mol
LogP4.06
Rot. Bonds10

About (5E)-4-(2-bromo-1-ethoxyethoxy)nona-1,5-diene

(5E)-4-(2-bromo-1-ethoxyethoxy)nona-1,5-diene (PubChem CID 134936737) has the molecular formula C13H23BrO2 and a molecular weight of 291.23 g/mol. Its IUPAC name is (5E)-4-(2-bromo-1-ethoxyethoxy)nona-1,5-diene.

Molecular Properties

Compound Name(5E)-4-(2-bromo-1-ethoxyethoxy)nona-1,5-diene
PubChem CID134936737
Molecular FormulaC13H23BrO2
Molecular Weight291.23 g/mol
Exact Mass290.09
IUPAC Name(5E)-4-(2-bromo-1-ethoxyethoxy)nona-1,5-diene
SMILESC=CCC(/C=C/CCC)OC(CBr)OCC
InChIInChI=1S/C13H23BrO2/c1-4-7-8-10-12(9-5-2)16-13(11-14)15-6-3/h5,8,10,12-13H,2,4,6-7,9,11H2,1,3H3/b10-8+
InChIKeyPFSIPMKKCQGXEU-CSKARUKUSA-N
XLogP4.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

(5E)-nona-1,5-dien-4-ol
CID 10931514
undeca-1,5-dien-4-yl formate
CID 173393596
12,12-diethoxydodec-1-ene
CID 146004846
1,8,8-triethoxy-1-(1,8,8-triethoxyoct-2-enoxy)oct-2-ene
CID 162350652
4-ethoxypent-1-ene
CID 12776575
1,6,6-triethoxy-1-(1,6,6-triethoxyhex-2-enoxy)hex-2-ene
CID 162350431
8-methyl-6-(8-methylundec-4-en-6-yloxy)undec-4-ene
CID 57150633
(Z)-4-(2-bromo-1-ethoxyethoxy)but-2-en-1-ol
CID 10728670
1-(15,15-diethoxy-1-propoxypentadec-2-enoxy)-15,15-diethoxy-1-propoxypentadec-2-ene
CID 163287744
3-methylocta-1,4-diene
CID 123442447
(E)-2-ethenoxyhept-3-ene
CID 102248112
(E,5R)-5,7,7-triethoxyhept-3-ene
CID 6450417

Frequently Asked Questions

What is the IUPAC name of (5E)-4-(2-bromo-1-ethoxyethoxy)nona-1,5-diene?
The IUPAC name of (5E)-4-(2-bromo-1-ethoxyethoxy)nona-1,5-diene (CID 134936737) is (5E)-4-(2-bromo-1-ethoxyethoxy)nona-1,5-diene.
What is the SMILES notation for (5E)-4-(2-bromo-1-ethoxyethoxy)nona-1,5-diene?
The canonical SMILES for (5E)-4-(2-bromo-1-ethoxyethoxy)nona-1,5-diene is C=CCC(/C=C/CCC)OC(CBr)OCC.
What is the InChIKey of (5E)-4-(2-bromo-1-ethoxyethoxy)nona-1,5-diene?
The InChIKey is PFSIPMKKCQGXEU-CSKARUKUSA-N. The full InChI is InChI=1S/C13H23BrO2/c1-4-7-8-10-12(9-5-2)16-13(11-14)15-6-3/h5,8,10,12-13H,2,4,6-7,9,11H2,1,3H3/b10-8+.
What are the key properties of (5E)-4-(2-bromo-1-ethoxyethoxy)nona-1,5-diene?
(5E)-4-(2-bromo-1-ethoxyethoxy)nona-1,5-diene has a molecular weight of 291.23 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-(2-bromo-1-ethoxyethoxy)nona-1,5-diene is sourced from PubChem (CID 134936737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).