[(E)-2-chloro-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl] dimethyl phosphate

C9H18ClO5P — CID 90472035

IUPAC[(E)-2-chloro-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl] dimethyl phosphate
SMILESCOP(=O)(OC)O/C=C(/Cl)COC(C)(C)C
InChIInChI=1S/C9H18ClO5P/c1-9(2,3)14-6-8(10)7-15-16(11,12-4)13-5/h7H,6H2,1-5H3/b8-7+
InChIKeyGZYOOBPIOVWSJX-BQYQJAHWSA-N
MW272.66 g/mol
LogP3.30
Rot. Bonds6

About [(E)-2-chloro-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl] dimethyl phosphate

[(E)-2-chloro-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl] dimethyl phosphate (PubChem CID 90472035) has the molecular formula C9H18ClO5P and a molecular weight of 272.66 g/mol. Its IUPAC name is [(E)-2-chloro-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl] dimethyl phosphate.

Molecular Properties

Compound Name[(E)-2-chloro-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl] dimethyl phosphate
PubChem CID90472035
Molecular FormulaC9H18ClO5P
Molecular Weight272.66 g/mol
Exact Mass272.06
IUPAC Name[(E)-2-chloro-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl] dimethyl phosphate
SMILESCOP(=O)(OC)O/C=C(/Cl)COC(C)(C)C
InChIInChI=1S/C9H18ClO5P/c1-9(2,3)14-6-8(10)7-15-16(11,12-4)13-5/h7H,6H2,1-5H3/b8-7+
InChIKeyGZYOOBPIOVWSJX-BQYQJAHWSA-N
XLogP3.30
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.66
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-chloro-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl] dimethyl phosphate?
The IUPAC name of [(E)-2-chloro-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl] dimethyl phosphate (CID 90472035) is [(E)-2-chloro-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl] dimethyl phosphate.
What is the SMILES notation for [(E)-2-chloro-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl] dimethyl phosphate?
The canonical SMILES for [(E)-2-chloro-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl] dimethyl phosphate is COP(=O)(OC)O/C=C(/Cl)COC(C)(C)C.
What is the InChIKey of [(E)-2-chloro-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl] dimethyl phosphate?
The InChIKey is GZYOOBPIOVWSJX-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H18ClO5P/c1-9(2,3)14-6-8(10)7-15-16(11,12-4)13-5/h7H,6H2,1-5H3/b8-7+.
What are the key properties of [(E)-2-chloro-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl] dimethyl phosphate?
[(E)-2-chloro-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl] dimethyl phosphate has a molecular weight of 272.66 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-chloro-3-[(2-methylpropan-2-yl)oxy]prop-1-enyl] dimethyl phosphate is sourced from PubChem (CID 90472035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).