1-(4-hexylphenyl)hexyl phenyl hydrogen phosphate

C24H35O4P — CID 90869742

IUPAC1-(4-hexylphenyl)hexyl phenyl hydrogen phosphate
SMILESCCCCCCc1ccc(C(CCCCC)OP(=O)(O)Oc2ccccc2)cc1
InChIInChI=1S/C24H35O4P/c1-3-5-7-10-13-21-17-19-22(20-18-21)24(16-9-6-4-2)28-29(25,26)27-23-14-11-8-12-15-23/h8,11-12,14-15,17-20,24H,3-7,9-10,13,16H2,1-2H3,(H,25,26)
InChIKeyHKSQSHGAEJRAPF-UHFFFAOYSA-N
MW418.51 g/mol
LogP7.63
Rot. Bonds14

About 1-(4-hexylphenyl)hexyl phenyl hydrogen phosphate

1-(4-hexylphenyl)hexyl phenyl hydrogen phosphate (PubChem CID 90869742) has the molecular formula C24H35O4P and a molecular weight of 418.51 g/mol. Its IUPAC name is 1-(4-hexylphenyl)hexyl phenyl hydrogen phosphate.

Molecular Properties

Compound Name1-(4-hexylphenyl)hexyl phenyl hydrogen phosphate
PubChem CID90869742
Molecular FormulaC24H35O4P
Molecular Weight418.51 g/mol
Exact Mass418.23
IUPAC Name1-(4-hexylphenyl)hexyl phenyl hydrogen phosphate
SMILESCCCCCCc1ccc(C(CCCCC)OP(=O)(O)Oc2ccccc2)cc1
InChIInChI=1S/C24H35O4P/c1-3-5-7-10-13-21-17-19-22(20-18-21)24(16-9-6-4-2)28-29(25,26)27-23-14-11-8-12-15-23/h8,11-12,14-15,17-20,24H,3-7,9-10,13,16H2,1-2H3,(H,25,26)
InChIKeyHKSQSHGAEJRAPF-UHFFFAOYSA-N
XLogP7.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(4-dodecylphenyl) methyl hydrogen phosphate
CID 57162479
sodium;hydride;1-phenyldodecyl dihydrogen phosphate
CID 174145365
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
tris(1-phenylhexyl) phosphate
CID 69250581
(4-nonylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane
CID 140845535
hexyl phenyl hydrogen phosphate
CID 66863526
tris(4-hexadecylphenyl) phosphate
CID 139663142
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537
bis[(4-pentylphenyl)-phenylmethyl] carbonate
CID 67179392
1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene
CID 21436596
[4-(6-oxohenicosyl)phenyl] sulfanyl hydrogen phosphate
CID 171819425
1-phenyldodecoxy dihydrogen phosphate
CID 170335090

Frequently Asked Questions

What is the IUPAC name of 1-(4-hexylphenyl)hexyl phenyl hydrogen phosphate?
The IUPAC name of 1-(4-hexylphenyl)hexyl phenyl hydrogen phosphate (CID 90869742) is 1-(4-hexylphenyl)hexyl phenyl hydrogen phosphate.
What is the SMILES notation for 1-(4-hexylphenyl)hexyl phenyl hydrogen phosphate?
The canonical SMILES for 1-(4-hexylphenyl)hexyl phenyl hydrogen phosphate is CCCCCCc1ccc(C(CCCCC)OP(=O)(O)Oc2ccccc2)cc1.
What is the InChIKey of 1-(4-hexylphenyl)hexyl phenyl hydrogen phosphate?
The InChIKey is HKSQSHGAEJRAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35O4P/c1-3-5-7-10-13-21-17-19-22(20-18-21)24(16-9-6-4-2)28-29(25,26)27-23-14-11-8-12-15-23/h8,11-12,14-15,17-20,24H,3-7,9-10,13,16H2,1-2H3,(H,25,26).
What are the key properties of 1-(4-hexylphenyl)hexyl phenyl hydrogen phosphate?
1-(4-hexylphenyl)hexyl phenyl hydrogen phosphate has a molecular weight of 418.51 g/mol, XLogP of 7.63, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexylphenyl)hexyl phenyl hydrogen phosphate is sourced from PubChem (CID 90869742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).