(2-butylphenyl) octyl phenyl phosphate

C24H35O4P — CID 70581057

IUPAC(2-butylphenyl) octyl phenyl phosphate
SMILESCCCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1CCCC
InChIInChI=1S/C24H35O4P/c1-3-5-7-8-9-15-21-26-29(25,27-23-18-11-10-12-19-23)28-24-20-14-13-17-22(24)16-6-4-2/h10-14,17-20H,3-9,15-16,21H2,1-2H3
InChIKeyNKRADHJBMPDING-UHFFFAOYSA-N
MW418.51 g/mol
LogP7.97
Rot. Bonds15

About (2-butylphenyl) octyl phenyl phosphate

(2-butylphenyl) octyl phenyl phosphate (PubChem CID 70581057) has the molecular formula C24H35O4P and a molecular weight of 418.51 g/mol. Its IUPAC name is (2-butylphenyl) octyl phenyl phosphate.

Molecular Properties

Compound Name(2-butylphenyl) octyl phenyl phosphate
PubChem CID70581057
Molecular FormulaC24H35O4P
Molecular Weight418.51 g/mol
Exact Mass418.23
IUPAC Name(2-butylphenyl) octyl phenyl phosphate
SMILESCCCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1CCCC
InChIInChI=1S/C24H35O4P/c1-3-5-7-8-9-15-21-26-29(25,27-23-18-11-10-12-19-23)28-24-20-14-13-17-22(24)16-6-4-2/h10-14,17-20H,3-9,15-16,21H2,1-2H3
InChIKeyNKRADHJBMPDING-UHFFFAOYSA-N
XLogP7.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

hexyl diphenyl phosphate
CID 13389453
heptyl pentyl phenyl phosphate
CID 21454681
(2-nonylphenyl) bis(2-octylphenyl) phosphate
CID 71349653
octadecyl phenyl phosphono phosphate
CID 174802974
(2-butylphenyl) phenyl phosphate
CID 18924623
(4-methylphenyl) 2-nonoxyethyl phenyl phosphate
CID 69156969
1-butyl-2-nonoxybenzene
CID 118255282
(2-nonadecylphenyl) dihydrogen phosphate
CID 122612109
(2-nonylphenyl) dihydrogen phosphate
CID 14048761
hexyl phenyl hydrogen phosphate
CID 66863526
bis(2-hexylphenyl) hydrogen phosphate
CID 14671068
bis(2-heptylphenyl) phosphate;zinc
CID 140565321

Frequently Asked Questions

What is the IUPAC name of (2-butylphenyl) octyl phenyl phosphate?
The IUPAC name of (2-butylphenyl) octyl phenyl phosphate (CID 70581057) is (2-butylphenyl) octyl phenyl phosphate.
What is the SMILES notation for (2-butylphenyl) octyl phenyl phosphate?
The canonical SMILES for (2-butylphenyl) octyl phenyl phosphate is CCCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1CCCC.
What is the InChIKey of (2-butylphenyl) octyl phenyl phosphate?
The InChIKey is NKRADHJBMPDING-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35O4P/c1-3-5-7-8-9-15-21-26-29(25,27-23-18-11-10-12-19-23)28-24-20-14-13-17-22(24)16-6-4-2/h10-14,17-20H,3-9,15-16,21H2,1-2H3.
What are the key properties of (2-butylphenyl) octyl phenyl phosphate?
(2-butylphenyl) octyl phenyl phosphate has a molecular weight of 418.51 g/mol, XLogP of 7.97, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butylphenyl) octyl phenyl phosphate is sourced from PubChem (CID 70581057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).