ethyl (Z)-6-(dimethylamino)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate

C17H34NO4P — CID 15735633

IUPACethyl (Z)-6-(dimethylamino)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate
SMILESCCOC(=O)/C(=C/CCCN(C)C)CP(=O)(CC(C)C)OCC
InChIInChI=1S/C17H34NO4P/c1-7-21-17(19)16(11-9-10-12-18(5)6)14-23(20,22-8-2)13-15(3)4/h11,15H,7-10,12-14H2,1-6H3/b16-11+
InChIKeyDZJOCJWILCSXCU-LFIBNONCSA-N
MW347.44 g/mol
LogP3.79
Rot. Bonds12

About ethyl (Z)-6-(dimethylamino)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate

ethyl (Z)-6-(dimethylamino)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate (PubChem CID 15735633) has the molecular formula C17H34NO4P and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl (Z)-6-(dimethylamino)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-6-(dimethylamino)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate
PubChem CID15735633
Molecular FormulaC17H34NO4P
Molecular Weight347.44 g/mol
Exact Mass347.22
IUPAC Nameethyl (Z)-6-(dimethylamino)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate
SMILESCCOC(=O)/C(=C/CCCN(C)C)CP(=O)(CC(C)C)OCC
InChIInChI=1S/C17H34NO4P/c1-7-21-17(19)16(11-9-10-12-18(5)6)14-23(20,22-8-2)13-15(3)4/h11,15H,7-10,12-14H2,1-6H3/b16-11+
InChIKeyDZJOCJWILCSXCU-LFIBNONCSA-N
XLogP3.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (Z)-6-(dimethylamino)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]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

Related Compounds

ethyl (Z)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoate
CID 15735564
ethyl 2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]but-2-enoate
CID 54351601
ethyl 6-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate
CID 54216895
diethyl 2-[(E)-7-(dimethylamino)hept-3-en-2-yl]propanedioate
CID 10780509
diethyl 2-(3-methylbutylidene)butanedioate
CID 87709740
diethyl (2E)-2-heptylidene-4-methylpentanedioate
CID 15370227
ethyl (Z)-16-oxo-2-(trimethylsilylmethyl)hexadec-2-enoate
CID 10407582
ethyl 2-[methyl(2-methylpropyl)amino]-2-oxoacetate
CID 60895382
ethyl (Z)-2-[[cyclohexylmethyl(ethoxy)phosphoryl]methyl]-3-cyclopropylprop-2-enoate
CID 15735578
ethyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate
CID 60893933
ethyl 2-amino-5-(dimethylamino)pentanoate
CID 114525469
diethyl (2E)-2-pentylidenepentanedioate
CID 11043359

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-6-(dimethylamino)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate?
The IUPAC name of ethyl (Z)-6-(dimethylamino)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate (CID 15735633) is ethyl (Z)-6-(dimethylamino)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate.
What is the SMILES notation for ethyl (Z)-6-(dimethylamino)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate?
The canonical SMILES for ethyl (Z)-6-(dimethylamino)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate is CCOC(=O)/C(=C/CCCN(C)C)CP(=O)(CC(C)C)OCC.
What is the InChIKey of ethyl (Z)-6-(dimethylamino)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate?
The InChIKey is DZJOCJWILCSXCU-LFIBNONCSA-N. The full InChI is InChI=1S/C17H34NO4P/c1-7-21-17(19)16(11-9-10-12-18(5)6)14-23(20,22-8-2)13-15(3)4/h11,15H,7-10,12-14H2,1-6H3/b16-11+.
What are the key properties of ethyl (Z)-6-(dimethylamino)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate?
ethyl (Z)-6-(dimethylamino)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate has a molecular weight of 347.44 g/mol, XLogP of 3.79, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-6-(dimethylamino)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]hex-2-enoate is sourced from PubChem (CID 15735633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).