2-tetradecyloctadecyl 2-phosphanyloxyhexanoate

C38H77O3P — CID 19783944

IUPAC2-tetradecyloctadecyl 2-phosphanyloxyhexanoate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COC(=O)C(CCCC)OP
InChIInChI=1S/C38H77O3P/c1-4-7-10-12-14-16-18-20-21-23-25-27-29-31-33-36(35-40-38(39)37(41-42)34-9-6-3)32-30-28-26-24-22-19-17-15-13-11-8-5-2/h36-37H,4-35,42H2,1-3H3
InChIKeyAWXWAHCBOAICBK-UHFFFAOYSA-N
MW613.01 g/mol
LogP13.47
Rot. Bonds35

About 2-tetradecyloctadecyl 2-phosphanyloxyhexanoate

2-tetradecyloctadecyl 2-phosphanyloxyhexanoate (PubChem CID 19783944) has the molecular formula C38H77O3P and a molecular weight of 613.01 g/mol. Its IUPAC name is 2-tetradecyloctadecyl 2-phosphanyloxyhexanoate.

Molecular Properties

Compound Name2-tetradecyloctadecyl 2-phosphanyloxyhexanoate
PubChem CID19783944
Molecular FormulaC38H77O3P
Molecular Weight613.01 g/mol
Exact Mass612.56
IUPAC Name2-tetradecyloctadecyl 2-phosphanyloxyhexanoate
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COC(=O)C(CCCC)OP
InChIInChI=1S/C38H77O3P/c1-4-7-10-12-14-16-18-20-21-23-25-27-29-31-33-36(35-40-38(39)37(41-42)34-9-6-3)32-30-28-26-24-22-19-17-15-13-11-8-5-2/h36-37H,4-35,42H2,1-3H3
InChIKeyAWXWAHCBOAICBK-UHFFFAOYSA-N
XLogP13.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.01
LogP ≤ 513.47
H-Bond Donors ≤ 50
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

nonyl 2-phosphanyloxyhexanoate
CID 19783950
octadecyl 2-phosphanyloxyhexanoate
CID 19783946
2-butyloctyl carbamate
CID 22099120
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
2-butyltridecyl acetate
CID 163783668
2-butyloctyl acetate
CID 87569476
2-pentylundecyl 2-ethylhexanoate
CID 11462797
2-heptylundecyl 2-ethylhexanoate
CID 88536856
2-ethyldodecyl 2-phosphanyloxypropanoate
CID 19783901
2-octyldodecyl hydrogen carbonate
CID 89413986
bis(2-hexyldecyl) (E)-but-2-enedioate
CID 6366024
2-decyltetradecyl propanoate
CID 160958817

Frequently Asked Questions

What is the IUPAC name of 2-tetradecyloctadecyl 2-phosphanyloxyhexanoate?
The IUPAC name of 2-tetradecyloctadecyl 2-phosphanyloxyhexanoate (CID 19783944) is 2-tetradecyloctadecyl 2-phosphanyloxyhexanoate.
What is the SMILES notation for 2-tetradecyloctadecyl 2-phosphanyloxyhexanoate?
The canonical SMILES for 2-tetradecyloctadecyl 2-phosphanyloxyhexanoate is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)COC(=O)C(CCCC)OP.
What is the InChIKey of 2-tetradecyloctadecyl 2-phosphanyloxyhexanoate?
The InChIKey is AWXWAHCBOAICBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H77O3P/c1-4-7-10-12-14-16-18-20-21-23-25-27-29-31-33-36(35-40-38(39)37(41-42)34-9-6-3)32-30-28-26-24-22-19-17-15-13-11-8-5-2/h36-37H,4-35,42H2,1-3H3.
What are the key properties of 2-tetradecyloctadecyl 2-phosphanyloxyhexanoate?
2-tetradecyloctadecyl 2-phosphanyloxyhexanoate has a molecular weight of 613.01 g/mol, XLogP of 13.47, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetradecyloctadecyl 2-phosphanyloxyhexanoate is sourced from PubChem (CID 19783944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).