[(1R)-1-dimethoxyphosphoryldodecyl] benzoate

C21H35O5P — CID 102395340

IUPAC[(1R)-1-dimethoxyphosphoryldodecyl] benzoate
SMILESCCCCCCCCCCC[C@H](OC(=O)c1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C21H35O5P/c1-4-5-6-7-8-9-10-11-15-18-20(27(23,24-2)25-3)26-21(22)19-16-13-12-14-17-19/h12-14,16-17,20H,4-11,15,18H2,1-3H3/t20-/m1/s1
InChIKeyHDNXAZCNIQRKTN-HXUWFJFHSA-N
MW398.48 g/mol
LogP6.58
Rot. Bonds15

About [(1R)-1-dimethoxyphosphoryldodecyl] benzoate

[(1R)-1-dimethoxyphosphoryldodecyl] benzoate (PubChem CID 102395340) has the molecular formula C21H35O5P and a molecular weight of 398.48 g/mol. Its IUPAC name is [(1R)-1-dimethoxyphosphoryldodecyl] benzoate.

Molecular Properties

Compound Name[(1R)-1-dimethoxyphosphoryldodecyl] benzoate
PubChem CID102395340
Molecular FormulaC21H35O5P
Molecular Weight398.48 g/mol
Exact Mass398.22
IUPAC Name[(1R)-1-dimethoxyphosphoryldodecyl] benzoate
SMILESCCCCCCCCCCC[C@H](OC(=O)c1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C21H35O5P/c1-4-5-6-7-8-9-10-11-15-18-20(27(23,24-2)25-3)26-21(22)19-16-13-12-14-17-19/h12-14,16-17,20H,4-11,15,18H2,1-3H3/t20-/m1/s1
InChIKeyHDNXAZCNIQRKTN-HXUWFJFHSA-N
XLogP6.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-dimethoxyphosphorylpropyl benzoate
CID 134920574
1-hydroxydecyl benzoate
CID 54112556
decan-4-yl benzoate
CID 13141769
1-phenylhexyl benzoate
CID 57263824
octan-3-yl benzoate
CID 12820016
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
(1-methoxy-1-oxoheptan-2-yl) benzoate
CID 13122642
[(1R)-1-dimethoxyphosphoryl-2-(4-methoxyphenyl)ethyl] benzoate
CID 102206576
[(E,4R)-1,1-dimethoxyundec-2-en-4-yl] benzoate
CID 10854198
[(2R,4S,6S,8S)-4,6,8-trimethyltetracosan-2-yl] benzoate
CID 122231048
[(E)-1-fluorodec-2-en-4-yl] benzoate
CID 12015067
2-aminodecyl benzoate
CID 141308993

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-dimethoxyphosphoryldodecyl] benzoate?
The IUPAC name of [(1R)-1-dimethoxyphosphoryldodecyl] benzoate (CID 102395340) is [(1R)-1-dimethoxyphosphoryldodecyl] benzoate.
What is the SMILES notation for [(1R)-1-dimethoxyphosphoryldodecyl] benzoate?
The canonical SMILES for [(1R)-1-dimethoxyphosphoryldodecyl] benzoate is CCCCCCCCCCC[C@H](OC(=O)c1ccccc1)P(=O)(OC)OC.
What is the InChIKey of [(1R)-1-dimethoxyphosphoryldodecyl] benzoate?
The InChIKey is HDNXAZCNIQRKTN-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H35O5P/c1-4-5-6-7-8-9-10-11-15-18-20(27(23,24-2)25-3)26-21(22)19-16-13-12-14-17-19/h12-14,16-17,20H,4-11,15,18H2,1-3H3/t20-/m1/s1.
What are the key properties of [(1R)-1-dimethoxyphosphoryldodecyl] benzoate?
[(1R)-1-dimethoxyphosphoryldodecyl] benzoate has a molecular weight of 398.48 g/mol, XLogP of 6.58, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-dimethoxyphosphoryldodecyl] benzoate is sourced from PubChem (CID 102395340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).