ethyl (E)-4-diethoxyphosphoryloxyoct-2-enoate

C14H27O6P — CID 134830859

IUPACethyl (E)-4-diethoxyphosphoryloxyoct-2-enoate
SMILESCCCCC(/C=C/C(=O)OCC)OP(=O)(OCC)OCC
InChIInChI=1S/C14H27O6P/c1-5-9-10-13(11-12-14(15)17-6-2)20-21(16,18-7-3)19-8-4/h11-13H,5-10H2,1-4H3/b12-11+
InChIKeyXHCOJTVPVPVLHQ-VAWYXSNFSA-N
MW322.34 g/mol
LogP3.86
Rot. Bonds12

About ethyl (E)-4-diethoxyphosphoryloxyoct-2-enoate

ethyl (E)-4-diethoxyphosphoryloxyoct-2-enoate (PubChem CID 134830859) has the molecular formula C14H27O6P and a molecular weight of 322.34 g/mol. Its IUPAC name is ethyl (E)-4-diethoxyphosphoryloxyoct-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-diethoxyphosphoryloxyoct-2-enoate
PubChem CID134830859
Molecular FormulaC14H27O6P
Molecular Weight322.34 g/mol
Exact Mass322.15
IUPAC Nameethyl (E)-4-diethoxyphosphoryloxyoct-2-enoate
SMILESCCCCC(/C=C/C(=O)OCC)OP(=O)(OCC)OCC
InChIInChI=1S/C14H27O6P/c1-5-9-10-13(11-12-14(15)17-6-2)20-21(16,18-7-3)19-8-4/h11-13H,5-10H2,1-4H3/b12-11+
InChIKeyXHCOJTVPVPVLHQ-VAWYXSNFSA-N
XLogP3.86
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (E)-4-diethoxyphosphoryloxyoct-2-enoate?
The IUPAC name of ethyl (E)-4-diethoxyphosphoryloxyoct-2-enoate (CID 134830859) is ethyl (E)-4-diethoxyphosphoryloxyoct-2-enoate.
What is the SMILES notation for ethyl (E)-4-diethoxyphosphoryloxyoct-2-enoate?
The canonical SMILES for ethyl (E)-4-diethoxyphosphoryloxyoct-2-enoate is CCCCC(/C=C/C(=O)OCC)OP(=O)(OCC)OCC.
What is the InChIKey of ethyl (E)-4-diethoxyphosphoryloxyoct-2-enoate?
The InChIKey is XHCOJTVPVPVLHQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H27O6P/c1-5-9-10-13(11-12-14(15)17-6-2)20-21(16,18-7-3)19-8-4/h11-13H,5-10H2,1-4H3/b12-11+.
What are the key properties of ethyl (E)-4-diethoxyphosphoryloxyoct-2-enoate?
ethyl (E)-4-diethoxyphosphoryloxyoct-2-enoate has a molecular weight of 322.34 g/mol, XLogP of 3.86, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-diethoxyphosphoryloxyoct-2-enoate is sourced from PubChem (CID 134830859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).