(3E)-3-(diethoxyphosphorylmethylidene)-1-iodoheptane

C12H24IO3P — CID 11326285

IUPAC(3E)-3-(diethoxyphosphorylmethylidene)-1-iodoheptane
SMILESCCCC/C(=C\P(=O)(OCC)OCC)CCI
InChIInChI=1S/C12H24IO3P/c1-4-7-8-12(9-10-13)11-17(14,15-5-2)16-6-3/h11H,4-10H2,1-3H3/b12-11+
InChIKeyANIPIZWEFITRBZ-VAWYXSNFSA-N
MW374.20 g/mol
LogP5.15
Rot. Bonds10

About (3E)-3-(diethoxyphosphorylmethylidene)-1-iodoheptane

(3E)-3-(diethoxyphosphorylmethylidene)-1-iodoheptane (PubChem CID 11326285) has the molecular formula C12H24IO3P and a molecular weight of 374.20 g/mol. Its IUPAC name is (3E)-3-(diethoxyphosphorylmethylidene)-1-iodoheptane.

Molecular Properties

Compound Name(3E)-3-(diethoxyphosphorylmethylidene)-1-iodoheptane
PubChem CID11326285
Molecular FormulaC12H24IO3P
Molecular Weight374.20 g/mol
Exact Mass374.05
IUPAC Name(3E)-3-(diethoxyphosphorylmethylidene)-1-iodoheptane
SMILESCCCC/C(=C\P(=O)(OCC)OCC)CCI
InChIInChI=1S/C12H24IO3P/c1-4-7-8-12(9-10-13)11-17(14,15-5-2)16-6-3/h11H,4-10H2,1-3H3/b12-11+
InChIKeyANIPIZWEFITRBZ-VAWYXSNFSA-N
XLogP5.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.20
LogP ≤ 55.15
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

Diethyl 1-octen-2-yl-phosphonate
CID 10857821
(3Z)-3-[diethoxyphosphoryl(iodo)methylidene]-1-iodoheptane
CID 11260538
Diethoxyphosphorylmethylidenecyclohexane
CID 12860450
(3E)-3-[diethoxyphosphoryl(iodo)methylidene]heptane
CID 10499626
(3Z)-3-(diethoxyphosphorylmethylidene)heptane
CID 10562512
(Z)-1-diethoxyphosphoryl-2-methylhex-1-ene
CID 10633435
5-(Diethoxyphosphorylmethylidene)nonane
CID 10660090
(E)-1-diethoxyphosphoryl-2-methyloct-1-ene
CID 10849072
3-(Diethoxyphosphorylmethyl)hepta-1,2-diene
CID 12533983
(3Z)-3-[diethoxyphosphoryl(iodo)methylidene]hept-1-ene
CID 11474216
(6E)-6-(diethoxyphosphorylmethylidene)deca-1,2-diene
CID 11483047
5-Diethoxyphosphoryl-2-methylpent-1-ene
CID 11345027

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(diethoxyphosphorylmethylidene)-1-iodoheptane?
The IUPAC name of (3E)-3-(diethoxyphosphorylmethylidene)-1-iodoheptane (CID 11326285) is (3E)-3-(diethoxyphosphorylmethylidene)-1-iodoheptane.
What is the SMILES notation for (3E)-3-(diethoxyphosphorylmethylidene)-1-iodoheptane?
The canonical SMILES for (3E)-3-(diethoxyphosphorylmethylidene)-1-iodoheptane is CCCC/C(=C\P(=O)(OCC)OCC)CCI.
What is the InChIKey of (3E)-3-(diethoxyphosphorylmethylidene)-1-iodoheptane?
The InChIKey is ANIPIZWEFITRBZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C12H24IO3P/c1-4-7-8-12(9-10-13)11-17(14,15-5-2)16-6-3/h11H,4-10H2,1-3H3/b12-11+.
What are the key properties of (3E)-3-(diethoxyphosphorylmethylidene)-1-iodoheptane?
(3E)-3-(diethoxyphosphorylmethylidene)-1-iodoheptane has a molecular weight of 374.20 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(diethoxyphosphorylmethylidene)-1-iodoheptane is sourced from PubChem (CID 11326285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).