2-propyldecyl 3-phosphanyloxybutanoate

C17H35O3P — CID 19783889

IUPAC2-propyldecyl 3-phosphanyloxybutanoate
SMILESCCCCCCCCC(CCC)COC(=O)CC(C)OP
InChIInChI=1S/C17H35O3P/c1-4-6-7-8-9-10-12-16(11-5-2)14-19-17(18)13-15(3)20-21/h15-16H,4-14,21H2,1-3H3
InChIKeyOPGUSOHEQQKLTB-UHFFFAOYSA-N
MW318.44 g/mol
LogP5.28
Rot. Bonds14

About 2-propyldecyl 3-phosphanyloxybutanoate

2-propyldecyl 3-phosphanyloxybutanoate (PubChem CID 19783889) has the molecular formula C17H35O3P and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-propyldecyl 3-phosphanyloxybutanoate.

Molecular Properties

Compound Name2-propyldecyl 3-phosphanyloxybutanoate
PubChem CID19783889
Molecular FormulaC17H35O3P
Molecular Weight318.44 g/mol
Exact Mass318.23
IUPAC Name2-propyldecyl 3-phosphanyloxybutanoate
SMILESCCCCCCCCC(CCC)COC(=O)CC(C)OP
InChIInChI=1S/C17H35O3P/c1-4-6-7-8-9-10-12-16(11-5-2)14-19-17(18)13-15(3)20-21/h15-16H,4-14,21H2,1-3H3
InChIKeyOPGUSOHEQQKLTB-UHFFFAOYSA-N
XLogP5.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.44
LogP ≤ 55.28
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

2-propyldecyl 2-phosphanyloxyacetate
CID 19783835
bis(2-hexyldecyl) 2-methylbutanedioate
CID 58805967
2-decyltetradecyl propanoate
CID 160958817
bis(2-heptylundecyl) 2-hydroxybutanedioate
CID 88811976
2-propylundecyl acetate
CID 170849319
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
2-methylpropyl 3-dodecylheptadecanoate
CID 23148747
2-tetradecyloctadecyl 2-phosphanyloxyhexanoate
CID 19783944

Frequently Asked Questions

What is the IUPAC name of 2-propyldecyl 3-phosphanyloxybutanoate?
The IUPAC name of 2-propyldecyl 3-phosphanyloxybutanoate (CID 19783889) is 2-propyldecyl 3-phosphanyloxybutanoate.
What is the SMILES notation for 2-propyldecyl 3-phosphanyloxybutanoate?
The canonical SMILES for 2-propyldecyl 3-phosphanyloxybutanoate is CCCCCCCCC(CCC)COC(=O)CC(C)OP.
What is the InChIKey of 2-propyldecyl 3-phosphanyloxybutanoate?
The InChIKey is OPGUSOHEQQKLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35O3P/c1-4-6-7-8-9-10-12-16(11-5-2)14-19-17(18)13-15(3)20-21/h15-16H,4-14,21H2,1-3H3.
What are the key properties of 2-propyldecyl 3-phosphanyloxybutanoate?
2-propyldecyl 3-phosphanyloxybutanoate has a molecular weight of 318.44 g/mol, XLogP of 5.28, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyldecyl 3-phosphanyloxybutanoate is sourced from PubChem (CID 19783889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).