[(E)-1-dimethoxyphosphorylhex-1-enyl] benzoate

C15H21O5P — CID 102206575

IUPAC[(E)-1-dimethoxyphosphorylhex-1-enyl] benzoate
SMILESCCCC/C=C(\OC(=O)c1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C15H21O5P/c1-4-5-7-12-14(21(17,18-2)19-3)20-15(16)13-10-8-6-9-11-13/h6,8-12H,4-5,7H2,1-3H3/b14-12+
InChIKeyNIEASNYMFXRSIY-WYMLVPIESA-N
MW312.30 g/mol
LogP4.36
Rot. Bonds8

About [(E)-1-dimethoxyphosphorylhex-1-enyl] benzoate

[(E)-1-dimethoxyphosphorylhex-1-enyl] benzoate (PubChem CID 102206575) has the molecular formula C15H21O5P and a molecular weight of 312.30 g/mol. Its IUPAC name is [(E)-1-dimethoxyphosphorylhex-1-enyl] benzoate.

Molecular Properties

Compound Name[(E)-1-dimethoxyphosphorylhex-1-enyl] benzoate
PubChem CID102206575
Molecular FormulaC15H21O5P
Molecular Weight312.30 g/mol
Exact Mass312.11
IUPAC Name[(E)-1-dimethoxyphosphorylhex-1-enyl] benzoate
SMILESCCCC/C=C(\OC(=O)c1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C15H21O5P/c1-4-5-7-12-14(21(17,18-2)19-3)20-15(16)13-10-8-6-9-11-13/h6,8-12H,4-5,7H2,1-3H3/b14-12+
InChIKeyNIEASNYMFXRSIY-WYMLVPIESA-N
XLogP4.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl benzoate;pentane
CID 142510193
oxido-oxo-(1-phenylhex-1-enyl)phosphanium
CID 154192671
2,2-dimethylundec-5-en-5-yl benzoate
CID 175386577
octanoyl benzoate
CID 15556056
hexadecanoyl benzoate
CID 57040691
methyl (Z)-2-phenyloct-2-enoate
CID 13480315
methyl (E)-2-phenyloct-2-enoate
CID 13480316
[(3E)-nona-1,3-dien-2-yl] benzoate
CID 101413594
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane;methyl benzoate
CID 146469280
benzoyl benzoate;butyl acetate
CID 174908131
methyl 2-oct-3-en-3-ylbenzoate
CID 175466914
benzoyl benzoate;methylperoxymethane
CID 88758305

Frequently Asked Questions

What is the IUPAC name of [(E)-1-dimethoxyphosphorylhex-1-enyl] benzoate?
The IUPAC name of [(E)-1-dimethoxyphosphorylhex-1-enyl] benzoate (CID 102206575) is [(E)-1-dimethoxyphosphorylhex-1-enyl] benzoate.
What is the SMILES notation for [(E)-1-dimethoxyphosphorylhex-1-enyl] benzoate?
The canonical SMILES for [(E)-1-dimethoxyphosphorylhex-1-enyl] benzoate is CCCC/C=C(\OC(=O)c1ccccc1)P(=O)(OC)OC.
What is the InChIKey of [(E)-1-dimethoxyphosphorylhex-1-enyl] benzoate?
The InChIKey is NIEASNYMFXRSIY-WYMLVPIESA-N. The full InChI is InChI=1S/C15H21O5P/c1-4-5-7-12-14(21(17,18-2)19-3)20-15(16)13-10-8-6-9-11-13/h6,8-12H,4-5,7H2,1-3H3/b14-12+.
What are the key properties of [(E)-1-dimethoxyphosphorylhex-1-enyl] benzoate?
[(E)-1-dimethoxyphosphorylhex-1-enyl] benzoate has a molecular weight of 312.30 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-dimethoxyphosphorylhex-1-enyl] benzoate is sourced from PubChem (CID 102206575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).