ethyl (Z)-2-(diethoxyphosphorylamino)hex-2-enoate

C12H24NO5P — CID 12904295

IUPACethyl (Z)-2-(diethoxyphosphorylamino)hex-2-enoate
SMILESCCC/C=C(\NP(=O)(OCC)OCC)C(=O)OCC
InChIInChI=1S/C12H24NO5P/c1-5-9-10-11(12(14)16-6-2)13-19(15,17-7-3)18-8-4/h10H,5-9H2,1-4H3,(H,13,15)/b11-10-
InChIKeyIZWQFJKRRMHQCE-KHPPLWFESA-N
MW293.30 g/mol
LogP3.00
Rot. Bonds10

About ethyl (Z)-2-(diethoxyphosphorylamino)hex-2-enoate

ethyl (Z)-2-(diethoxyphosphorylamino)hex-2-enoate (PubChem CID 12904295) has the molecular formula C12H24NO5P and a molecular weight of 293.30 g/mol. Its IUPAC name is ethyl (Z)-2-(diethoxyphosphorylamino)hex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(diethoxyphosphorylamino)hex-2-enoate
PubChem CID12904295
Molecular FormulaC12H24NO5P
Molecular Weight293.30 g/mol
Exact Mass293.14
IUPAC Nameethyl (Z)-2-(diethoxyphosphorylamino)hex-2-enoate
SMILESCCC/C=C(\NP(=O)(OCC)OCC)C(=O)OCC
InChIInChI=1S/C12H24NO5P/c1-5-9-10-11(12(14)16-6-2)13-19(15,17-7-3)18-8-4/h10H,5-9H2,1-4H3,(H,13,15)/b11-10-
InChIKeyIZWQFJKRRMHQCE-KHPPLWFESA-N
XLogP3.00
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl (Z)-2-(diethoxyphosphorylamino)hex-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(diethoxyphosphorylamino)hex-2-enoate?
The IUPAC name of ethyl (Z)-2-(diethoxyphosphorylamino)hex-2-enoate (CID 12904295) is ethyl (Z)-2-(diethoxyphosphorylamino)hex-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(diethoxyphosphorylamino)hex-2-enoate?
The canonical SMILES for ethyl (Z)-2-(diethoxyphosphorylamino)hex-2-enoate is CCC/C=C(\NP(=O)(OCC)OCC)C(=O)OCC.
What is the InChIKey of ethyl (Z)-2-(diethoxyphosphorylamino)hex-2-enoate?
The InChIKey is IZWQFJKRRMHQCE-KHPPLWFESA-N. The full InChI is InChI=1S/C12H24NO5P/c1-5-9-10-11(12(14)16-6-2)13-19(15,17-7-3)18-8-4/h10H,5-9H2,1-4H3,(H,13,15)/b11-10-.
What are the key properties of ethyl (Z)-2-(diethoxyphosphorylamino)hex-2-enoate?
ethyl (Z)-2-(diethoxyphosphorylamino)hex-2-enoate has a molecular weight of 293.30 g/mol, XLogP of 3.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(diethoxyphosphorylamino)hex-2-enoate is sourced from PubChem (CID 12904295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).