ethyl (2Z,7Z)-3-diethoxyphosphoryloxydeca-2,7,9-trienoate

C16H27O6P — CID 134933288

IUPACethyl (2Z,7Z)-3-diethoxyphosphoryloxydeca-2,7,9-trienoate
SMILESC=C/C=C\CCC/C(=C/C(=O)OCC)OP(=O)(OCC)OCC
InChIInChI=1S/C16H27O6P/c1-5-9-10-11-12-13-15(14-16(17)19-6-2)22-23(18,20-7-3)21-8-4/h5,9-10,14H,1,6-8,11-13H2,2-4H3/b10-9-,15-14-
InChIKeyGHUHQDKVGPOFFL-KLGWIHQKSA-N
MW346.36 g/mol
LogP4.54
Rot. Bonds13

About ethyl (2Z,7Z)-3-diethoxyphosphoryloxydeca-2,7,9-trienoate

ethyl (2Z,7Z)-3-diethoxyphosphoryloxydeca-2,7,9-trienoate (PubChem CID 134933288) has the molecular formula C16H27O6P and a molecular weight of 346.36 g/mol. Its IUPAC name is ethyl (2Z,7Z)-3-diethoxyphosphoryloxydeca-2,7,9-trienoate.

Molecular Properties

Compound Nameethyl (2Z,7Z)-3-diethoxyphosphoryloxydeca-2,7,9-trienoate
PubChem CID134933288
Molecular FormulaC16H27O6P
Molecular Weight346.36 g/mol
Exact Mass346.15
IUPAC Nameethyl (2Z,7Z)-3-diethoxyphosphoryloxydeca-2,7,9-trienoate
SMILESC=C/C=C\CCC/C(=C/C(=O)OCC)OP(=O)(OCC)OCC
InChIInChI=1S/C16H27O6P/c1-5-9-10-11-12-13-15(14-16(17)19-6-2)22-23(18,20-7-3)21-8-4/h5,9-10,14H,1,6-8,11-13H2,2-4H3/b10-9-,15-14-
InChIKeyGHUHQDKVGPOFFL-KLGWIHQKSA-N
XLogP4.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2Z,7Z)-3-diethoxyphosphoryloxydeca-2,7,9-trienoate 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 (2Z,7Z)-3-diethoxyphosphoryloxydeca-2,7,9-trienoate?
The IUPAC name of ethyl (2Z,7Z)-3-diethoxyphosphoryloxydeca-2,7,9-trienoate (CID 134933288) is ethyl (2Z,7Z)-3-diethoxyphosphoryloxydeca-2,7,9-trienoate.
What is the SMILES notation for ethyl (2Z,7Z)-3-diethoxyphosphoryloxydeca-2,7,9-trienoate?
The canonical SMILES for ethyl (2Z,7Z)-3-diethoxyphosphoryloxydeca-2,7,9-trienoate is C=C/C=C\CCC/C(=C/C(=O)OCC)OP(=O)(OCC)OCC.
What is the InChIKey of ethyl (2Z,7Z)-3-diethoxyphosphoryloxydeca-2,7,9-trienoate?
The InChIKey is GHUHQDKVGPOFFL-KLGWIHQKSA-N. The full InChI is InChI=1S/C16H27O6P/c1-5-9-10-11-12-13-15(14-16(17)19-6-2)22-23(18,20-7-3)21-8-4/h5,9-10,14H,1,6-8,11-13H2,2-4H3/b10-9-,15-14-.
What are the key properties of ethyl (2Z,7Z)-3-diethoxyphosphoryloxydeca-2,7,9-trienoate?
ethyl (2Z,7Z)-3-diethoxyphosphoryloxydeca-2,7,9-trienoate has a molecular weight of 346.36 g/mol, XLogP of 4.54, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,7Z)-3-diethoxyphosphoryloxydeca-2,7,9-trienoate is sourced from PubChem (CID 134933288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).