(3E)-3-(2-bromoethoxymethyl)penta-1,3-diene;ethene

C10H17BrO — CID 177023060

IUPAC(3E)-3-(2-bromoethoxymethyl)penta-1,3-diene;ethene
SMILESC=C.C=C/C(=C\C)COCCBr
InChIInChI=1S/C8H13BrO.C2H4/c1-3-8(4-2)7-10-6-5-9;1-2/h3-4H,1,5-7H2,2H3;1-2H2/b8-4+;
InChIKeyNRTIVMOBBIDTCC-ZFXMFRGYSA-N
MW233.15 g/mol
LogP3.33
Rot. Bonds5

About (3E)-3-(2-bromoethoxymethyl)penta-1,3-diene;ethene

(3E)-3-(2-bromoethoxymethyl)penta-1,3-diene;ethene (PubChem CID 177023060) has the molecular formula C10H17BrO and a molecular weight of 233.15 g/mol. Its IUPAC name is (3E)-3-(2-bromoethoxymethyl)penta-1,3-diene;ethene.

Molecular Properties

Compound Name(3E)-3-(2-bromoethoxymethyl)penta-1,3-diene;ethene
PubChem CID177023060
Molecular FormulaC10H17BrO
Molecular Weight233.15 g/mol
Exact Mass232.05
IUPAC Name(3E)-3-(2-bromoethoxymethyl)penta-1,3-diene;ethene
SMILESC=C.C=C/C(=C\C)COCCBr
InChIInChI=1S/C8H13BrO.C2H4/c1-3-8(4-2)7-10-6-5-9;1-2/h3-4H,1,5-7H2,2H3;1-2H2/b8-4+;
InChIKeyNRTIVMOBBIDTCC-ZFXMFRGYSA-N
XLogP3.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4Z)-3-(2-bromoethoxymethyl)hexa-2,4-diene
CID 145079816
(3E)-3-(bromomethyl)penta-1,3-diene;ethene
CID 145426536
ethene;(E)-2-ethenylbut-2-en-1-ol
CID 142149332
ethane;(3E)-3-(2-ethoxyethoxymethyl)hexa-1,3,5-triene
CID 154661218
(3E)-3-(chloromethyl)penta-1,3-diene;ethane;prop-1-ene
CID 144532054
ethane;ethene;(Z)-4-ethenylhex-4-enoic acid
CID 177225786
(3E)-3-(ethoxymethyl)hexa-1,3,5-triene
CID 87413665
ethane;ethene;(Z)-3-ethenyl-N-methylpent-3-en-1-amine
CID 142873485
ethane;(3E)-3-ethylidenehex-1-ene;propane;propylphosphane
CID 143343159
ethene;(E)-2-ethenyl-N-methylbut-2-en-1-amine
CID 143499023
(E)-2-ethenylbut-2-en-1-amine
CID 142131613
4-ethenylhexa-1,4-diene
CID 85441048

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(2-bromoethoxymethyl)penta-1,3-diene;ethene?
The IUPAC name of (3E)-3-(2-bromoethoxymethyl)penta-1,3-diene;ethene (CID 177023060) is (3E)-3-(2-bromoethoxymethyl)penta-1,3-diene;ethene.
What is the SMILES notation for (3E)-3-(2-bromoethoxymethyl)penta-1,3-diene;ethene?
The canonical SMILES for (3E)-3-(2-bromoethoxymethyl)penta-1,3-diene;ethene is C=C.C=C/C(=C\C)COCCBr.
What is the InChIKey of (3E)-3-(2-bromoethoxymethyl)penta-1,3-diene;ethene?
The InChIKey is NRTIVMOBBIDTCC-ZFXMFRGYSA-N. The full InChI is InChI=1S/C8H13BrO.C2H4/c1-3-8(4-2)7-10-6-5-9;1-2/h3-4H,1,5-7H2,2H3;1-2H2/b8-4+;.
What are the key properties of (3E)-3-(2-bromoethoxymethyl)penta-1,3-diene;ethene?
(3E)-3-(2-bromoethoxymethyl)penta-1,3-diene;ethene has a molecular weight of 233.15 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(2-bromoethoxymethyl)penta-1,3-diene;ethene is sourced from PubChem (CID 177023060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).