diethyl [(Z)-2-(2-methylphenyl)hept-2-en-3-yl] phosphate

C18H29O4P — CID 134947096

IUPACdiethyl [(Z)-2-(2-methylphenyl)hept-2-en-3-yl] phosphate
SMILESCCCC/C(OP(=O)(OCC)OCC)=C(\C)c1ccccc1C
InChIInChI=1S/C18H29O4P/c1-6-9-14-18(22-23(19,20-7-2)21-8-3)16(5)17-13-11-10-12-15(17)4/h10-13H,6-9,14H2,1-5H3/b18-16-
InChIKeyPIYRQUJEBVXNSP-VLGSPTGOSA-N
MW340.40 g/mol
LogP6.11
Rot. Bonds10

About diethyl [(Z)-2-(2-methylphenyl)hept-2-en-3-yl] phosphate

diethyl [(Z)-2-(2-methylphenyl)hept-2-en-3-yl] phosphate (PubChem CID 134947096) has the molecular formula C18H29O4P and a molecular weight of 340.40 g/mol. Its IUPAC name is diethyl [(Z)-2-(2-methylphenyl)hept-2-en-3-yl] phosphate.

Molecular Properties

Compound Namediethyl [(Z)-2-(2-methylphenyl)hept-2-en-3-yl] phosphate
PubChem CID134947096
Molecular FormulaC18H29O4P
Molecular Weight340.40 g/mol
Exact Mass340.18
IUPAC Namediethyl [(Z)-2-(2-methylphenyl)hept-2-en-3-yl] phosphate
SMILESCCCC/C(OP(=O)(OCC)OCC)=C(\C)c1ccccc1C
InChIInChI=1S/C18H29O4P/c1-6-9-14-18(22-23(19,20-7-2)21-8-3)16(5)17-13-11-10-12-15(17)4/h10-13H,6-9,14H2,1-5H3/b18-16-
InChIKeyPIYRQUJEBVXNSP-VLGSPTGOSA-N
XLogP6.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.40
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl [(Z)-2-(2-methylphenyl)hept-2-en-3-yl] phosphate?
The IUPAC name of diethyl [(Z)-2-(2-methylphenyl)hept-2-en-3-yl] phosphate (CID 134947096) is diethyl [(Z)-2-(2-methylphenyl)hept-2-en-3-yl] phosphate.
What is the SMILES notation for diethyl [(Z)-2-(2-methylphenyl)hept-2-en-3-yl] phosphate?
The canonical SMILES for diethyl [(Z)-2-(2-methylphenyl)hept-2-en-3-yl] phosphate is CCCC/C(OP(=O)(OCC)OCC)=C(\C)c1ccccc1C.
What is the InChIKey of diethyl [(Z)-2-(2-methylphenyl)hept-2-en-3-yl] phosphate?
The InChIKey is PIYRQUJEBVXNSP-VLGSPTGOSA-N. The full InChI is InChI=1S/C18H29O4P/c1-6-9-14-18(22-23(19,20-7-2)21-8-3)16(5)17-13-11-10-12-15(17)4/h10-13H,6-9,14H2,1-5H3/b18-16-.
What are the key properties of diethyl [(Z)-2-(2-methylphenyl)hept-2-en-3-yl] phosphate?
diethyl [(Z)-2-(2-methylphenyl)hept-2-en-3-yl] phosphate has a molecular weight of 340.40 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(Z)-2-(2-methylphenyl)hept-2-en-3-yl] phosphate is sourced from PubChem (CID 134947096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).