2-[4-(diethoxyphosphorylmethyl)-2,5-bis(2-ethylhexoxy)phenyl]-5,5-dimethyl-1,3-dioxane

C33H59O7P — CID 102485454

IUPAC2-[4-(diethoxyphosphorylmethyl)-2,5-bis(2-ethylhexoxy)phenyl]-5,5-dimethyl-1,3-dioxane
SMILESCCCCC(CC)COc1cc(C2OCC(C)(C)CO2)c(OCC(CC)CCCC)cc1CP(=O)(OCC)OCC
InChIInChI=1S/C33H59O7P/c1-9-15-17-26(11-3)21-35-30-20-29(32-37-24-33(7,8)25-38-32)31(36-22-27(12-4)18-16-10-2)19-28(30)23-41(34,39-13-5)40-14-6/h19-20,26-27,32H,9-18,21-25H2,1-8H3
InChIKeyVLSMFWGXKMGMDZ-UHFFFAOYSA-N
MW598.80 g/mol
LogP9.71
Rot. Bonds21

About 2-[4-(diethoxyphosphorylmethyl)-2,5-bis(2-ethylhexoxy)phenyl]-5,5-dimethyl-1,3-dioxane

2-[4-(diethoxyphosphorylmethyl)-2,5-bis(2-ethylhexoxy)phenyl]-5,5-dimethyl-1,3-dioxane (PubChem CID 102485454) has the molecular formula C33H59O7P and a molecular weight of 598.80 g/mol. Its IUPAC name is 2-[4-(diethoxyphosphorylmethyl)-2,5-bis(2-ethylhexoxy)phenyl]-5,5-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(diethoxyphosphorylmethyl)-2,5-bis(2-ethylhexoxy)phenyl]-5,5-dimethyl-1,3-dioxane
PubChem CID102485454
Molecular FormulaC33H59O7P
Molecular Weight598.80 g/mol
Exact Mass598.40
IUPAC Name2-[4-(diethoxyphosphorylmethyl)-2,5-bis(2-ethylhexoxy)phenyl]-5,5-dimethyl-1,3-dioxane
SMILESCCCCC(CC)COc1cc(C2OCC(C)(C)CO2)c(OCC(CC)CCCC)cc1CP(=O)(OCC)OCC
InChIInChI=1S/C33H59O7P/c1-9-15-17-26(11-3)21-35-30-20-29(32-37-24-33(7,8)25-38-32)31(36-22-27(12-4)18-16-10-2)19-28(30)23-41(34,39-13-5)40-14-6/h19-20,26-27,32H,9-18,21-25H2,1-8H3
InChIKeyVLSMFWGXKMGMDZ-UHFFFAOYSA-N
XLogP9.71
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.80
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[5-bromo-4-(2-ethylhexoxy)thiophen-2-yl]-5,5-dimethyl-1,3-dioxane
CID 166504606
1,4-bis(diethoxyphosphorylmethyl)-2-(2-ethylhexyl)-5-methoxybenzene
CID 101102502
1,4-bis(diethoxyphosphorylmethyl)-2,5-dioctadecoxybenzene
CID 102588000
2-[4-[(E)-2-[4-[(E)-2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]-5,5-dimethyl-1,3-dioxane
CID 101201553
3-(diethoxyphosphorylmethyl)heptane
CID 13197361
N-[[4-(ditert-butylphosphorylmethoxy)phenyl]methyl]-3-(1,3-dioxolan-2-yl)-4-(2-ethylhexoxy)aniline
CID 132525222
4-[bis(2-ethylhexoxy)phosphorylmethyl]oxetan-2-one
CID 20501245
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015
2-(2-ethylhexoxy)-4-methylaniline
CID 63404064
N-[[4-(2-ethylhexoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine
CID 81254026
ethyl 3-amino-4-(2-ethylhexoxy)benzoate
CID 63423326

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethoxyphosphorylmethyl)-2,5-bis(2-ethylhexoxy)phenyl]-5,5-dimethyl-1,3-dioxane?
The IUPAC name of 2-[4-(diethoxyphosphorylmethyl)-2,5-bis(2-ethylhexoxy)phenyl]-5,5-dimethyl-1,3-dioxane (CID 102485454) is 2-[4-(diethoxyphosphorylmethyl)-2,5-bis(2-ethylhexoxy)phenyl]-5,5-dimethyl-1,3-dioxane.
What is the SMILES notation for 2-[4-(diethoxyphosphorylmethyl)-2,5-bis(2-ethylhexoxy)phenyl]-5,5-dimethyl-1,3-dioxane?
The canonical SMILES for 2-[4-(diethoxyphosphorylmethyl)-2,5-bis(2-ethylhexoxy)phenyl]-5,5-dimethyl-1,3-dioxane is CCCCC(CC)COc1cc(C2OCC(C)(C)CO2)c(OCC(CC)CCCC)cc1CP(=O)(OCC)OCC.
What is the InChIKey of 2-[4-(diethoxyphosphorylmethyl)-2,5-bis(2-ethylhexoxy)phenyl]-5,5-dimethyl-1,3-dioxane?
The InChIKey is VLSMFWGXKMGMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59O7P/c1-9-15-17-26(11-3)21-35-30-20-29(32-37-24-33(7,8)25-38-32)31(36-22-27(12-4)18-16-10-2)19-28(30)23-41(34,39-13-5)40-14-6/h19-20,26-27,32H,9-18,21-25H2,1-8H3.
What are the key properties of 2-[4-(diethoxyphosphorylmethyl)-2,5-bis(2-ethylhexoxy)phenyl]-5,5-dimethyl-1,3-dioxane?
2-[4-(diethoxyphosphorylmethyl)-2,5-bis(2-ethylhexoxy)phenyl]-5,5-dimethyl-1,3-dioxane has a molecular weight of 598.80 g/mol, XLogP of 9.71, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethoxyphosphorylmethyl)-2,5-bis(2-ethylhexoxy)phenyl]-5,5-dimethyl-1,3-dioxane is sourced from PubChem (CID 102485454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).