(3Z)-3-[diethoxyphosphoryl(iodo)methylidene]-1-iodoheptane

C12H23I2O3P — CID 11260538

IUPAC(3Z)-3-[diethoxyphosphoryl(iodo)methylidene]-1-iodoheptane
SMILESCCCC/C(CCI)=C(/I)P(=O)(OCC)OCC
InChIInChI=1S/C12H23I2O3P/c1-4-7-8-11(9-10-13)12(14)18(15,16-5-2)17-6-3/h4-10H2,1-3H3/b12-11+
InChIKeyQYRAASFVSIVBCV-VAWYXSNFSA-N
MW500.10 g/mol
LogP5.91
Rot. Bonds10

About (3Z)-3-[diethoxyphosphoryl(iodo)methylidene]-1-iodoheptane

(3Z)-3-[diethoxyphosphoryl(iodo)methylidene]-1-iodoheptane (PubChem CID 11260538) has the molecular formula C12H23I2O3P and a molecular weight of 500.10 g/mol. Its IUPAC name is (3Z)-3-[diethoxyphosphoryl(iodo)methylidene]-1-iodoheptane.

Molecular Properties

Compound Name(3Z)-3-[diethoxyphosphoryl(iodo)methylidene]-1-iodoheptane
PubChem CID11260538
Molecular FormulaC12H23I2O3P
Molecular Weight500.10 g/mol
Exact Mass499.95
IUPAC Name(3Z)-3-[diethoxyphosphoryl(iodo)methylidene]-1-iodoheptane
SMILESCCCC/C(CCI)=C(/I)P(=O)(OCC)OCC
InChIInChI=1S/C12H23I2O3P/c1-4-7-8-11(9-10-13)12(14)18(15,16-5-2)17-6-3/h4-10H2,1-3H3/b12-11+
InChIKeyQYRAASFVSIVBCV-VAWYXSNFSA-N
XLogP5.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.10
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[diethoxyphosphoryl(iodo)methylidene]heptane
CID 10499626
Copper(1+);3-(diethoxyphosphorylmethylidene)heptane
CID 134890014
(3Z)-3-[diethoxyphosphoryl(iodo)methylidene]hept-1-ene
CID 11474216
(E)-1-diethoxyphosphoryl-1-iodo-2-methylhex-1-ene
CID 10498705
(E)-1-diethoxyphosphoryl-1-iodohept-1-ene
CID 10970421
(3E)-3-(diethoxyphosphorylmethylidene)-1-iodoheptane
CID 11326285
Ethoxy(3-ethylundeca-3,4-dien-5-yl)phosphinic acid
CID 25214087
5-Diethoxyphosphoryl-3-ethylundeca-3,4-diene
CID 25215349
Diethyl (1-iodohept-1-en-1-yl)phosphonate
CID 71377370
6-Diethoxyphosphoryl-4-propyldeca-4,5-diene
CID 102580300

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[diethoxyphosphoryl(iodo)methylidene]-1-iodoheptane?
The IUPAC name of (3Z)-3-[diethoxyphosphoryl(iodo)methylidene]-1-iodoheptane (CID 11260538) is (3Z)-3-[diethoxyphosphoryl(iodo)methylidene]-1-iodoheptane.
What is the SMILES notation for (3Z)-3-[diethoxyphosphoryl(iodo)methylidene]-1-iodoheptane?
The canonical SMILES for (3Z)-3-[diethoxyphosphoryl(iodo)methylidene]-1-iodoheptane is CCCC/C(CCI)=C(/I)P(=O)(OCC)OCC.
What is the InChIKey of (3Z)-3-[diethoxyphosphoryl(iodo)methylidene]-1-iodoheptane?
The InChIKey is QYRAASFVSIVBCV-VAWYXSNFSA-N. The full InChI is InChI=1S/C12H23I2O3P/c1-4-7-8-11(9-10-13)12(14)18(15,16-5-2)17-6-3/h4-10H2,1-3H3/b12-11+.
What are the key properties of (3Z)-3-[diethoxyphosphoryl(iodo)methylidene]-1-iodoheptane?
(3Z)-3-[diethoxyphosphoryl(iodo)methylidene]-1-iodoheptane has a molecular weight of 500.10 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[diethoxyphosphoryl(iodo)methylidene]-1-iodoheptane is sourced from PubChem (CID 11260538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).