(4-tetradecylphenyl) 2-phosphanyloxyhexanoate

C26H45O3P — CID 57258947

IUPAC(4-tetradecylphenyl) 2-phosphanyloxyhexanoate
SMILESCCCCCCCCCCCCCCc1ccc(OC(=O)C(CCCC)OP)cc1
InChIInChI=1S/C26H45O3P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-23-19-21-24(22-20-23)28-26(27)25(29-30)18-6-4-2/h19-22,25H,3-18,30H2,1-2H3
InChIKeyHCRVHEJASLOPIZ-UHFFFAOYSA-N
MW436.62 g/mol
LogP8.20
Rot. Bonds19

About (4-tetradecylphenyl) 2-phosphanyloxyhexanoate

(4-tetradecylphenyl) 2-phosphanyloxyhexanoate (PubChem CID 57258947) has the molecular formula C26H45O3P and a molecular weight of 436.62 g/mol. Its IUPAC name is (4-tetradecylphenyl) 2-phosphanyloxyhexanoate.

Molecular Properties

Compound Name(4-tetradecylphenyl) 2-phosphanyloxyhexanoate
PubChem CID57258947
Molecular FormulaC26H45O3P
Molecular Weight436.62 g/mol
Exact Mass436.31
IUPAC Name(4-tetradecylphenyl) 2-phosphanyloxyhexanoate
SMILESCCCCCCCCCCCCCCc1ccc(OC(=O)C(CCCC)OP)cc1
InChIInChI=1S/C26H45O3P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-23-19-21-24(22-20-23)28-26(27)25(29-30)18-6-4-2/h19-22,25H,3-18,30H2,1-2H3
InChIKeyHCRVHEJASLOPIZ-UHFFFAOYSA-N
XLogP8.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-hexylphenyl) 4-amino-2-ethylbutanoate
CID 134404724
(4-decylphenyl) methyl carbonate
CID 118690238
methyl (4-octylphenyl) carbonate
CID 118690298
(4-decylphenyl) acetate
CID 57064765
(4-tetradecylphenyl) 2-phosphanyloxyacetate
CID 57046883
butyl (4-decylphenyl) carbonate
CID 118690266
(4-decylphenyl) heptyl carbonate
CID 118690290
ethyl (4-pentylphenyl) carbonate
CID 118690159
(4-hexadecylphenyl) dodecanoate
CID 70230954
bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
[4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 139882355
[4-(4-nonylphenyl)phenyl] hydrogen carbonate
CID 67830948

Frequently Asked Questions

What is the IUPAC name of (4-tetradecylphenyl) 2-phosphanyloxyhexanoate?
The IUPAC name of (4-tetradecylphenyl) 2-phosphanyloxyhexanoate (CID 57258947) is (4-tetradecylphenyl) 2-phosphanyloxyhexanoate.
What is the SMILES notation for (4-tetradecylphenyl) 2-phosphanyloxyhexanoate?
The canonical SMILES for (4-tetradecylphenyl) 2-phosphanyloxyhexanoate is CCCCCCCCCCCCCCc1ccc(OC(=O)C(CCCC)OP)cc1.
What is the InChIKey of (4-tetradecylphenyl) 2-phosphanyloxyhexanoate?
The InChIKey is HCRVHEJASLOPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45O3P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-23-19-21-24(22-20-23)28-26(27)25(29-30)18-6-4-2/h19-22,25H,3-18,30H2,1-2H3.
What are the key properties of (4-tetradecylphenyl) 2-phosphanyloxyhexanoate?
(4-tetradecylphenyl) 2-phosphanyloxyhexanoate has a molecular weight of 436.62 g/mol, XLogP of 8.20, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tetradecylphenyl) 2-phosphanyloxyhexanoate is sourced from PubChem (CID 57258947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).