methyl (Z)-3-diethoxyphosphoryloxyhept-2-enoate

C12H23O6P — CID 58696425

IUPACmethyl (Z)-3-diethoxyphosphoryloxyhept-2-enoate
SMILESCCCC/C(=C/C(=O)OC)OP(=O)(OCC)OCC
InChIInChI=1S/C12H23O6P/c1-5-8-9-11(10-12(13)15-4)18-19(14,16-6-2)17-7-3/h10H,5-9H2,1-4H3/b11-10-
InChIKeyCKQZOXWNTQCZPZ-KHPPLWFESA-N
MW294.28 g/mol
LogP3.43
Rot. Bonds10

About methyl (Z)-3-diethoxyphosphoryloxyhept-2-enoate

methyl (Z)-3-diethoxyphosphoryloxyhept-2-enoate (PubChem CID 58696425) has the molecular formula C12H23O6P and a molecular weight of 294.28 g/mol. Its IUPAC name is methyl (Z)-3-diethoxyphosphoryloxyhept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-diethoxyphosphoryloxyhept-2-enoate
PubChem CID58696425
Molecular FormulaC12H23O6P
Molecular Weight294.28 g/mol
Exact Mass294.12
IUPAC Namemethyl (Z)-3-diethoxyphosphoryloxyhept-2-enoate
SMILESCCCC/C(=C/C(=O)OC)OP(=O)(OCC)OCC
InChIInChI=1S/C12H23O6P/c1-5-8-9-11(10-12(13)15-4)18-19(14,16-6-2)17-7-3/h10H,5-9H2,1-4H3/b11-10-
InChIKeyCKQZOXWNTQCZPZ-KHPPLWFESA-N
XLogP3.43
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 methyl (Z)-3-diethoxyphosphoryloxyhept-2-enoate?
The IUPAC name of methyl (Z)-3-diethoxyphosphoryloxyhept-2-enoate (CID 58696425) is methyl (Z)-3-diethoxyphosphoryloxyhept-2-enoate.
What is the SMILES notation for methyl (Z)-3-diethoxyphosphoryloxyhept-2-enoate?
The canonical SMILES for methyl (Z)-3-diethoxyphosphoryloxyhept-2-enoate is CCCC/C(=C/C(=O)OC)OP(=O)(OCC)OCC.
What is the InChIKey of methyl (Z)-3-diethoxyphosphoryloxyhept-2-enoate?
The InChIKey is CKQZOXWNTQCZPZ-KHPPLWFESA-N. The full InChI is InChI=1S/C12H23O6P/c1-5-8-9-11(10-12(13)15-4)18-19(14,16-6-2)17-7-3/h10H,5-9H2,1-4H3/b11-10-.
What are the key properties of methyl (Z)-3-diethoxyphosphoryloxyhept-2-enoate?
methyl (Z)-3-diethoxyphosphoryloxyhept-2-enoate has a molecular weight of 294.28 g/mol, XLogP of 3.43, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-diethoxyphosphoryloxyhept-2-enoate is sourced from PubChem (CID 58696425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).