[2-(2-pentylnonyl)phenyl] dihydrogen phosphate

C20H35O4P — CID 150964075

IUPAC[2-(2-pentylnonyl)phenyl] dihydrogen phosphate
SMILESCCCCCCCC(CCCCC)Cc1ccccc1OP(=O)(O)O
InChIInChI=1S/C20H35O4P/c1-3-5-7-8-10-14-18(13-9-6-4-2)17-19-15-11-12-16-20(19)24-25(21,22)23/h11-12,15-16,18H,3-10,13-14,17H2,1-2H3,(H2,21,22,23)
InChIKeyLMSBEFBQNILAPR-UHFFFAOYSA-N
MW370.47 g/mol
LogP6.26
Rot. Bonds14

About [2-(2-pentylnonyl)phenyl] dihydrogen phosphate

[2-(2-pentylnonyl)phenyl] dihydrogen phosphate (PubChem CID 150964075) has the molecular formula C20H35O4P and a molecular weight of 370.47 g/mol. Its IUPAC name is [2-(2-pentylnonyl)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-(2-pentylnonyl)phenyl] dihydrogen phosphate
PubChem CID150964075
Molecular FormulaC20H35O4P
Molecular Weight370.47 g/mol
Exact Mass370.23
IUPAC Name[2-(2-pentylnonyl)phenyl] dihydrogen phosphate
SMILESCCCCCCCC(CCCCC)Cc1ccccc1OP(=O)(O)O
InChIInChI=1S/C20H35O4P/c1-3-5-7-8-10-14-18(13-9-6-4-2)17-19-15-11-12-16-20(19)24-25(21,22)23/h11-12,15-16,18H,3-10,13-14,17H2,1-2H3,(H2,21,22,23)
InChIKeyLMSBEFBQNILAPR-UHFFFAOYSA-N
XLogP6.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.47
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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bis(2-hexylphenyl) hydrogen phosphate
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Frequently Asked Questions

What is the IUPAC name of [2-(2-pentylnonyl)phenyl] dihydrogen phosphate?
The IUPAC name of [2-(2-pentylnonyl)phenyl] dihydrogen phosphate (CID 150964075) is [2-(2-pentylnonyl)phenyl] dihydrogen phosphate.
What is the SMILES notation for [2-(2-pentylnonyl)phenyl] dihydrogen phosphate?
The canonical SMILES for [2-(2-pentylnonyl)phenyl] dihydrogen phosphate is CCCCCCCC(CCCCC)Cc1ccccc1OP(=O)(O)O.
What is the InChIKey of [2-(2-pentylnonyl)phenyl] dihydrogen phosphate?
The InChIKey is LMSBEFBQNILAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35O4P/c1-3-5-7-8-10-14-18(13-9-6-4-2)17-19-15-11-12-16-20(19)24-25(21,22)23/h11-12,15-16,18H,3-10,13-14,17H2,1-2H3,(H2,21,22,23).
What are the key properties of [2-(2-pentylnonyl)phenyl] dihydrogen phosphate?
[2-(2-pentylnonyl)phenyl] dihydrogen phosphate has a molecular weight of 370.47 g/mol, XLogP of 6.26, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-pentylnonyl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 150964075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).