ethyl 2-[1,1-bis(diethoxyphosphoryl)ethoxymethyl]prop-2-enoate

C16H32O9P2 — CID 102220205

IUPACethyl 2-[1,1-bis(diethoxyphosphoryl)ethoxymethyl]prop-2-enoate
SMILESC=C(COC(C)(P(=O)(OCC)OCC)P(=O)(OCC)OCC)C(=O)OCC
InChIInChI=1S/C16H32O9P2/c1-8-20-15(17)14(6)13-21-16(7,26(18,22-9-2)23-10-3)27(19,24-11-4)25-12-5/h6,8-13H2,1-5,7H3
InChIKeySBHDHMLHBVRSRP-UHFFFAOYSA-N
MW430.37 g/mol
LogP4.33
Rot. Bonds15

About ethyl 2-[1,1-bis(diethoxyphosphoryl)ethoxymethyl]prop-2-enoate

ethyl 2-[1,1-bis(diethoxyphosphoryl)ethoxymethyl]prop-2-enoate (PubChem CID 102220205) has the molecular formula C16H32O9P2 and a molecular weight of 430.37 g/mol. Its IUPAC name is ethyl 2-[1,1-bis(diethoxyphosphoryl)ethoxymethyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[1,1-bis(diethoxyphosphoryl)ethoxymethyl]prop-2-enoate
PubChem CID102220205
Molecular FormulaC16H32O9P2
Molecular Weight430.37 g/mol
Exact Mass430.15
IUPAC Nameethyl 2-[1,1-bis(diethoxyphosphoryl)ethoxymethyl]prop-2-enoate
SMILESC=C(COC(C)(P(=O)(OCC)OCC)P(=O)(OCC)OCC)C(=O)OCC
InChIInChI=1S/C16H32O9P2/c1-8-20-15(17)14(6)13-21-16(7,26(18,22-9-2)23-10-3)27(19,24-11-4)25-12-5/h6,8-13H2,1-5,7H3
InChIKeySBHDHMLHBVRSRP-UHFFFAOYSA-N
XLogP4.33
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 2-[1,1-bis(diethoxyphosphoryl)ethoxymethyl]prop-2-enoate?
The IUPAC name of ethyl 2-[1,1-bis(diethoxyphosphoryl)ethoxymethyl]prop-2-enoate (CID 102220205) is ethyl 2-[1,1-bis(diethoxyphosphoryl)ethoxymethyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[1,1-bis(diethoxyphosphoryl)ethoxymethyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[1,1-bis(diethoxyphosphoryl)ethoxymethyl]prop-2-enoate is C=C(COC(C)(P(=O)(OCC)OCC)P(=O)(OCC)OCC)C(=O)OCC.
What is the InChIKey of ethyl 2-[1,1-bis(diethoxyphosphoryl)ethoxymethyl]prop-2-enoate?
The InChIKey is SBHDHMLHBVRSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O9P2/c1-8-20-15(17)14(6)13-21-16(7,26(18,22-9-2)23-10-3)27(19,24-11-4)25-12-5/h6,8-13H2,1-5,7H3.
What are the key properties of ethyl 2-[1,1-bis(diethoxyphosphoryl)ethoxymethyl]prop-2-enoate?
ethyl 2-[1,1-bis(diethoxyphosphoryl)ethoxymethyl]prop-2-enoate has a molecular weight of 430.37 g/mol, XLogP of 4.33, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1,1-bis(diethoxyphosphoryl)ethoxymethyl]prop-2-enoate is sourced from PubChem (CID 102220205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).