methyl (Z)-3-[2-chloropropoxy(propan-2-yloxy)phosphoryl]oxybut-2-enoate

C11H20ClO6P — CID 6433343

IUPACmethyl (Z)-3-[2-chloropropoxy(propan-2-yloxy)phosphoryl]oxybut-2-enoate
SMILESCOC(=O)/C=C(/C)OP(=O)(OCC(C)Cl)OC(C)C
InChIInChI=1S/C11H20ClO6P/c1-8(2)17-19(14,16-7-9(3)12)18-10(4)6-11(13)15-5/h6,8-9H,7H2,1-5H3/b10-6-
InChIKeyUOCYRKYVAXYZQX-POHAHGRESA-N
MW314.70 g/mol
LogP3.26
Rot. Bonds8

About methyl (Z)-3-[2-chloropropoxy(propan-2-yloxy)phosphoryl]oxybut-2-enoate

methyl (Z)-3-[2-chloropropoxy(propan-2-yloxy)phosphoryl]oxybut-2-enoate (PubChem CID 6433343) has the molecular formula C11H20ClO6P and a molecular weight of 314.70 g/mol. Its IUPAC name is methyl (Z)-3-[2-chloropropoxy(propan-2-yloxy)phosphoryl]oxybut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[2-chloropropoxy(propan-2-yloxy)phosphoryl]oxybut-2-enoate
PubChem CID6433343
Molecular FormulaC11H20ClO6P
Molecular Weight314.70 g/mol
Exact Mass314.07
IUPAC Namemethyl (Z)-3-[2-chloropropoxy(propan-2-yloxy)phosphoryl]oxybut-2-enoate
SMILESCOC(=O)/C=C(/C)OP(=O)(OCC(C)Cl)OC(C)C
InChIInChI=1S/C11H20ClO6P/c1-8(2)17-19(14,16-7-9(3)12)18-10(4)6-11(13)15-5/h6,8-9H,7H2,1-5H3/b10-6-
InChIKeyUOCYRKYVAXYZQX-POHAHGRESA-N
XLogP3.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.70
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[2-chloropropoxy(propan-2-yloxy)phosphoryl]oxybut-2-enoate?
The IUPAC name of methyl (Z)-3-[2-chloropropoxy(propan-2-yloxy)phosphoryl]oxybut-2-enoate (CID 6433343) is methyl (Z)-3-[2-chloropropoxy(propan-2-yloxy)phosphoryl]oxybut-2-enoate.
What is the SMILES notation for methyl (Z)-3-[2-chloropropoxy(propan-2-yloxy)phosphoryl]oxybut-2-enoate?
The canonical SMILES for methyl (Z)-3-[2-chloropropoxy(propan-2-yloxy)phosphoryl]oxybut-2-enoate is COC(=O)/C=C(/C)OP(=O)(OCC(C)Cl)OC(C)C.
What is the InChIKey of methyl (Z)-3-[2-chloropropoxy(propan-2-yloxy)phosphoryl]oxybut-2-enoate?
The InChIKey is UOCYRKYVAXYZQX-POHAHGRESA-N. The full InChI is InChI=1S/C11H20ClO6P/c1-8(2)17-19(14,16-7-9(3)12)18-10(4)6-11(13)15-5/h6,8-9H,7H2,1-5H3/b10-6-.
What are the key properties of methyl (Z)-3-[2-chloropropoxy(propan-2-yloxy)phosphoryl]oxybut-2-enoate?
methyl (Z)-3-[2-chloropropoxy(propan-2-yloxy)phosphoryl]oxybut-2-enoate has a molecular weight of 314.70 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[2-chloropropoxy(propan-2-yloxy)phosphoryl]oxybut-2-enoate is sourced from PubChem (CID 6433343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).