5-chloro-2-diethoxyphosphorylocta-2,3-dien-1-ol

C12H22ClO4P — CID 102578555

IUPAC5-chloro-2-diethoxyphosphorylocta-2,3-dien-1-ol
SMILESCCCC(Cl)C=C=C(CO)P(=O)(OCC)OCC
InChIInChI=1S/C12H22ClO4P/c1-4-7-11(13)8-9-12(10-14)18(15,16-5-2)17-6-3/h8,11,14H,4-7,10H2,1-3H3
InChIKeyPFNUSBUMWWDOSB-UHFFFAOYSA-N
MW296.73 g/mol
LogP3.69
Rot. Bonds9

About 5-chloro-2-diethoxyphosphorylocta-2,3-dien-1-ol

5-chloro-2-diethoxyphosphorylocta-2,3-dien-1-ol (PubChem CID 102578555) has the molecular formula C12H22ClO4P and a molecular weight of 296.73 g/mol. Its IUPAC name is 5-chloro-2-diethoxyphosphorylocta-2,3-dien-1-ol.

Molecular Properties

Compound Name5-chloro-2-diethoxyphosphorylocta-2,3-dien-1-ol
PubChem CID102578555
Molecular FormulaC12H22ClO4P
Molecular Weight296.73 g/mol
Exact Mass296.09
IUPAC Name5-chloro-2-diethoxyphosphorylocta-2,3-dien-1-ol
SMILESCCCC(Cl)C=C=C(CO)P(=O)(OCC)OCC
InChIInChI=1S/C12H22ClO4P/c1-4-7-11(13)8-9-12(10-14)18(15,16-5-2)17-6-3/h8,11,14H,4-7,10H2,1-3H3
InChIKeyPFNUSBUMWWDOSB-UHFFFAOYSA-N
XLogP3.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-diethoxyphosphorylocta-2,3-dien-1-ol?
The IUPAC name of 5-chloro-2-diethoxyphosphorylocta-2,3-dien-1-ol (CID 102578555) is 5-chloro-2-diethoxyphosphorylocta-2,3-dien-1-ol.
What is the SMILES notation for 5-chloro-2-diethoxyphosphorylocta-2,3-dien-1-ol?
The canonical SMILES for 5-chloro-2-diethoxyphosphorylocta-2,3-dien-1-ol is CCCC(Cl)C=C=C(CO)P(=O)(OCC)OCC.
What is the InChIKey of 5-chloro-2-diethoxyphosphorylocta-2,3-dien-1-ol?
The InChIKey is PFNUSBUMWWDOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClO4P/c1-4-7-11(13)8-9-12(10-14)18(15,16-5-2)17-6-3/h8,11,14H,4-7,10H2,1-3H3.
What are the key properties of 5-chloro-2-diethoxyphosphorylocta-2,3-dien-1-ol?
5-chloro-2-diethoxyphosphorylocta-2,3-dien-1-ol has a molecular weight of 296.73 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-diethoxyphosphorylocta-2,3-dien-1-ol is sourced from PubChem (CID 102578555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).