1-(diethoxyphosphorylmethyl)-2-(3,3-dimethoxypropyl)benzene

C16H27O5P — CID 14557572

IUPAC1-(diethoxyphosphorylmethyl)-2-(3,3-dimethoxypropyl)benzene
SMILESCCOP(=O)(Cc1ccccc1CCC(OC)OC)OCC
InChIInChI=1S/C16H27O5P/c1-5-20-22(17,21-6-2)13-15-10-8-7-9-14(15)11-12-16(18-3)19-4/h7-10,16H,5-6,11-13H2,1-4H3
InChIKeyQYVYUBIJTLWRRR-UHFFFAOYSA-N
MW330.36 g/mol
LogP4.00
Rot. Bonds11

About 1-(diethoxyphosphorylmethyl)-2-(3,3-dimethoxypropyl)benzene

1-(diethoxyphosphorylmethyl)-2-(3,3-dimethoxypropyl)benzene (PubChem CID 14557572) has the molecular formula C16H27O5P and a molecular weight of 330.36 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethyl)-2-(3,3-dimethoxypropyl)benzene.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethyl)-2-(3,3-dimethoxypropyl)benzene
PubChem CID14557572
Molecular FormulaC16H27O5P
Molecular Weight330.36 g/mol
Exact Mass330.16
IUPAC Name1-(diethoxyphosphorylmethyl)-2-(3,3-dimethoxypropyl)benzene
SMILESCCOP(=O)(Cc1ccccc1CCC(OC)OC)OCC
InChIInChI=1S/C16H27O5P/c1-5-20-22(17,21-6-2)13-15-10-8-7-9-14(15)11-12-16(18-3)19-4/h7-10,16H,5-6,11-13H2,1-4H3
InChIKeyQYVYUBIJTLWRRR-UHFFFAOYSA-N
XLogP4.00
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

beta-Styrenephosphonic acid, dioctyl ester
CID 5381006
Butyl (1-dibutoxyphosphoryl-4-phenylbutan-2-yl) carbonate
CID 44327546
1-(2,2-Dimethoxyethyl)-2-methylbenzene
CID 14817331
P,P,P',P'-Tetraethyl P,P'-[(1,2-phenylene)bis(methylene)]bis[phosphonate]
CID 12471822
Didodecoxyphosphorylmethylbenzene
CID 23341403
(1-Diethoxyphosphoryl-3,3-diethoxypropyl)benzene
CID 134937080
(2S,4S)-5-dimethoxyphosphoryl-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran
CID 10835979
Phosphonic acid, (2-phenylethenyl)-, dioctyl ester
CID 98339
(2R,4R)-6-dimethoxyphosphoryl-2-ethoxy-4-phenyl-3,4-dihydro-2H-pyran
CID 101947004
diethyl [(Z)-2-(2-methylphenyl)hept-2-en-3-yl] phosphate
CID 134947096
1-[(E)-2-diethoxyphosphorylethenyl]-2-(2-methoxypropyl)-3-methylbenzene
CID 135058910
diethyl (R)-(3-(5,5-dimethyl-1,3-dioxan-2-yl)-1-phenylpropyl)phosphonate
CID 166637254

Frequently Asked Questions

What is the IUPAC name of 1-(diethoxyphosphorylmethyl)-2-(3,3-dimethoxypropyl)benzene?
The IUPAC name of 1-(diethoxyphosphorylmethyl)-2-(3,3-dimethoxypropyl)benzene (CID 14557572) is 1-(diethoxyphosphorylmethyl)-2-(3,3-dimethoxypropyl)benzene.
What is the SMILES notation for 1-(diethoxyphosphorylmethyl)-2-(3,3-dimethoxypropyl)benzene?
The canonical SMILES for 1-(diethoxyphosphorylmethyl)-2-(3,3-dimethoxypropyl)benzene is CCOP(=O)(Cc1ccccc1CCC(OC)OC)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethyl)-2-(3,3-dimethoxypropyl)benzene?
The InChIKey is QYVYUBIJTLWRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27O5P/c1-5-20-22(17,21-6-2)13-15-10-8-7-9-14(15)11-12-16(18-3)19-4/h7-10,16H,5-6,11-13H2,1-4H3.
What are the key properties of 1-(diethoxyphosphorylmethyl)-2-(3,3-dimethoxypropyl)benzene?
1-(diethoxyphosphorylmethyl)-2-(3,3-dimethoxypropyl)benzene has a molecular weight of 330.36 g/mol, XLogP of 4.00, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethyl)-2-(3,3-dimethoxypropyl)benzene is sourced from PubChem (CID 14557572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).