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

C10H18ClO4P — CID 102578554

IUPAC5-chloro-2-diethoxyphosphorylhexa-2,3-dien-1-ol
SMILESCCOP(=O)(OCC)C(=C=CC(C)Cl)CO
InChIInChI=1S/C10H18ClO4P/c1-4-14-16(13,15-5-2)10(8-12)7-6-9(3)11/h6,9,12H,4-5,8H2,1-3H3
InChIKeyLBYUNENDYFOAOY-UHFFFAOYSA-N
MW268.68 g/mol
LogP2.91
Rot. Bonds7

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

5-chloro-2-diethoxyphosphorylhexa-2,3-dien-1-ol (PubChem CID 102578554) has the molecular formula C10H18ClO4P and a molecular weight of 268.68 g/mol. Its IUPAC name is 5-chloro-2-diethoxyphosphorylhexa-2,3-dien-1-ol.

Molecular Properties

Compound Name5-chloro-2-diethoxyphosphorylhexa-2,3-dien-1-ol
PubChem CID102578554
Molecular FormulaC10H18ClO4P
Molecular Weight268.68 g/mol
Exact Mass268.06
IUPAC Name5-chloro-2-diethoxyphosphorylhexa-2,3-dien-1-ol
SMILESCCOP(=O)(OCC)C(=C=CC(C)Cl)CO
InChIInChI=1S/C10H18ClO4P/c1-4-14-16(13,15-5-2)10(8-12)7-6-9(3)11/h6,9,12H,4-5,8H2,1-3H3
InChIKeyLBYUNENDYFOAOY-UHFFFAOYSA-N
XLogP2.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.68
LogP ≤ 52.91
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-diethoxyphosphorylhexa-2,3-dien-1-ol?
The IUPAC name of 5-chloro-2-diethoxyphosphorylhexa-2,3-dien-1-ol (CID 102578554) is 5-chloro-2-diethoxyphosphorylhexa-2,3-dien-1-ol.
What is the SMILES notation for 5-chloro-2-diethoxyphosphorylhexa-2,3-dien-1-ol?
The canonical SMILES for 5-chloro-2-diethoxyphosphorylhexa-2,3-dien-1-ol is CCOP(=O)(OCC)C(=C=CC(C)Cl)CO.
What is the InChIKey of 5-chloro-2-diethoxyphosphorylhexa-2,3-dien-1-ol?
The InChIKey is LBYUNENDYFOAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClO4P/c1-4-14-16(13,15-5-2)10(8-12)7-6-9(3)11/h6,9,12H,4-5,8H2,1-3H3.
What are the key properties of 5-chloro-2-diethoxyphosphorylhexa-2,3-dien-1-ol?
5-chloro-2-diethoxyphosphorylhexa-2,3-dien-1-ol has a molecular weight of 268.68 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-diethoxyphosphorylhexa-2,3-dien-1-ol is sourced from PubChem (CID 102578554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).