(1Z)-1-bromo-1-diethoxyphosphorylhexa-1,5-diene

C10H18BrO3P — CID 11738036

IUPAC(1Z)-1-bromo-1-diethoxyphosphorylhexa-1,5-diene
SMILESC=CCC/C=C(\Br)P(=O)(OCC)OCC
InChIInChI=1S/C10H18BrO3P/c1-4-7-8-9-10(11)15(12,13-5-2)14-6-3/h4,9H,1,5-8H2,2-3H3/b10-9+
InChIKeyAKBJURLFMOZJCW-MDZDMXLPSA-N
MW297.13 g/mol
LogP4.45
Rot. Bonds8

About (1Z)-1-bromo-1-diethoxyphosphorylhexa-1,5-diene

(1Z)-1-bromo-1-diethoxyphosphorylhexa-1,5-diene (PubChem CID 11738036) has the molecular formula C10H18BrO3P and a molecular weight of 297.13 g/mol. Its IUPAC name is (1Z)-1-bromo-1-diethoxyphosphorylhexa-1,5-diene.

Molecular Properties

Compound Name(1Z)-1-bromo-1-diethoxyphosphorylhexa-1,5-diene
PubChem CID11738036
Molecular FormulaC10H18BrO3P
Molecular Weight297.13 g/mol
Exact Mass296.02
IUPAC Name(1Z)-1-bromo-1-diethoxyphosphorylhexa-1,5-diene
SMILESC=CCC/C=C(\Br)P(=O)(OCC)OCC
InChIInChI=1S/C10H18BrO3P/c1-4-7-8-9-10(11)15(12,13-5-2)14-6-3/h4,9H,1,5-8H2,2-3H3/b10-9+
InChIKeyAKBJURLFMOZJCW-MDZDMXLPSA-N
XLogP4.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.13
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 3-butenylphosphonate
CID 10997850
(4-Pentenyl)phosphonic acid diethyl ester
CID 13462469
(Z)-1-diethoxyphosphorylhex-1-ene
CID 11063957
5-Diethoxyphosphorylhex-1-ene
CID 85795847
6-Diethoxyphosphorylhex-1-ene
CID 10466042
(E)-1-diethoxyphosphorylbut-1-ene
CID 12530541
1-Diethoxyphosphorylbut-1-ene
CID 23280731
(E)-4-bromo-1-diethoxyphosphorylbut-1-ene
CID 58918262
4-Bromo-1-diethoxyphosphorylbut-1-ene
CID 72462464
3-Diethoxyphosphorylhexa-1,2,5-triene
CID 25215347
3-[Ethoxy(prop-2-enoxy)phosphoryl]hepta-1,2-diene
CID 134867268
Ethoxy-hex-5-enyl-oxophosphanium
CID 134973479

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-bromo-1-diethoxyphosphorylhexa-1,5-diene?
The IUPAC name of (1Z)-1-bromo-1-diethoxyphosphorylhexa-1,5-diene (CID 11738036) is (1Z)-1-bromo-1-diethoxyphosphorylhexa-1,5-diene.
What is the SMILES notation for (1Z)-1-bromo-1-diethoxyphosphorylhexa-1,5-diene?
The canonical SMILES for (1Z)-1-bromo-1-diethoxyphosphorylhexa-1,5-diene is C=CCC/C=C(\Br)P(=O)(OCC)OCC.
What is the InChIKey of (1Z)-1-bromo-1-diethoxyphosphorylhexa-1,5-diene?
The InChIKey is AKBJURLFMOZJCW-MDZDMXLPSA-N. The full InChI is InChI=1S/C10H18BrO3P/c1-4-7-8-9-10(11)15(12,13-5-2)14-6-3/h4,9H,1,5-8H2,2-3H3/b10-9+.
What are the key properties of (1Z)-1-bromo-1-diethoxyphosphorylhexa-1,5-diene?
(1Z)-1-bromo-1-diethoxyphosphorylhexa-1,5-diene has a molecular weight of 297.13 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-bromo-1-diethoxyphosphorylhexa-1,5-diene is sourced from PubChem (CID 11738036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).