1-phenyldodecoxy dihydrogen phosphate

C18H31O5P — CID 170335090

IUPAC1-phenyldodecoxy dihydrogen phosphate
SMILESCCCCCCCCCCCC(OOP(=O)(O)O)c1ccccc1
InChIInChI=1S/C18H31O5P/c1-2-3-4-5-6-7-8-9-13-16-18(22-23-24(19,20)21)17-14-11-10-12-15-17/h10-12,14-15,18H,2-9,13,16H2,1H3,(H2,19,20,21)
InChIKeyHQVOUQBRMSJRPF-UHFFFAOYSA-N
MW358.42 g/mol
LogP5.69
Rot. Bonds14

About 1-phenyldodecoxy dihydrogen phosphate

1-phenyldodecoxy dihydrogen phosphate (PubChem CID 170335090) has the molecular formula C18H31O5P and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-phenyldodecoxy dihydrogen phosphate.

Molecular Properties

Compound Name1-phenyldodecoxy dihydrogen phosphate
PubChem CID170335090
Molecular FormulaC18H31O5P
Molecular Weight358.42 g/mol
Exact Mass358.19
IUPAC Name1-phenyldodecoxy dihydrogen phosphate
SMILESCCCCCCCCCCCC(OOP(=O)(O)O)c1ccccc1
InChIInChI=1S/C18H31O5P/c1-2-3-4-5-6-7-8-9-13-16-18(22-23-24(19,20)21)17-14-11-10-12-15-17/h10-12,14-15,18H,2-9,13,16H2,1H3,(H2,19,20,21)
InChIKeyHQVOUQBRMSJRPF-UHFFFAOYSA-N
XLogP5.69
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.42
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;1-phenyldodecyl dihydrogen phosphate
CID 174145365
tris(1-phenylhexyl) phosphate
CID 69250581
1-(1-phenyloctadecoxy)octadecylbenzene
CID 175415236
1,1-diphenyldecan-3-yl dihydrogen phosphate
CID 141070435
bis(1-phenyloctyl) carbonate
CID 67179048
1-ethoxydecylbenzene
CID 71423896
1-phenylnonyl formate
CID 174585088
1-phenyldodecyl formate
CID 91598065
1-phenylheptyl formate
CID 174746901
tetrakis(1-phenylnonyl carbonate);tin(4+)
CID 162188042
[(1R)-1-diethoxyphosphorylheptyl]benzene
CID 166637247
henicosan-4-yloxy dihydrogen phosphate
CID 175269887

Frequently Asked Questions

What is the IUPAC name of 1-phenyldodecoxy dihydrogen phosphate?
The IUPAC name of 1-phenyldodecoxy dihydrogen phosphate (CID 170335090) is 1-phenyldodecoxy dihydrogen phosphate.
What is the SMILES notation for 1-phenyldodecoxy dihydrogen phosphate?
The canonical SMILES for 1-phenyldodecoxy dihydrogen phosphate is CCCCCCCCCCCC(OOP(=O)(O)O)c1ccccc1.
What is the InChIKey of 1-phenyldodecoxy dihydrogen phosphate?
The InChIKey is HQVOUQBRMSJRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31O5P/c1-2-3-4-5-6-7-8-9-13-16-18(22-23-24(19,20)21)17-14-11-10-12-15-17/h10-12,14-15,18H,2-9,13,16H2,1H3,(H2,19,20,21).
What are the key properties of 1-phenyldodecoxy dihydrogen phosphate?
1-phenyldodecoxy dihydrogen phosphate has a molecular weight of 358.42 g/mol, XLogP of 5.69, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyldodecoxy dihydrogen phosphate is sourced from PubChem (CID 170335090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).