octadecyl 2-phosphanyloxyhexanoate

C24H49O3P — CID 19783946

IUPACoctadecyl 2-phosphanyloxyhexanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(CCCC)OP
InChIInChI=1S/C24H49O3P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-24(25)23(27-28)21-6-4-2/h23H,3-22,28H2,1-2H3
InChIKeyNLXPWUXDGKJUPN-UHFFFAOYSA-N
MW416.63 g/mol
LogP8.16
Rot. Bonds22

About octadecyl 2-phosphanyloxyhexanoate

octadecyl 2-phosphanyloxyhexanoate (PubChem CID 19783946) has the molecular formula C24H49O3P and a molecular weight of 416.63 g/mol. Its IUPAC name is octadecyl 2-phosphanyloxyhexanoate.

Molecular Properties

Compound Nameoctadecyl 2-phosphanyloxyhexanoate
PubChem CID19783946
Molecular FormulaC24H49O3P
Molecular Weight416.63 g/mol
Exact Mass416.34
IUPAC Nameoctadecyl 2-phosphanyloxyhexanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(CCCC)OP
InChIInChI=1S/C24H49O3P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-24(25)23(27-28)21-6-4-2/h23H,3-22,28H2,1-2H3
InChIKeyNLXPWUXDGKJUPN-UHFFFAOYSA-N
XLogP8.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.63
LogP ≤ 58.16
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
2-tetradecyloctadecyl 2-phosphanyloxyhexanoate
CID 19783944
hexyl 2-phosphanyloxypropanoate
CID 19783897
hexadecyl 2-acetyloxyhexadecanoate
CID 12071370
tetradecyl 2-butylhexanoate
CID 91318887
octadecyl 2-(2-hydroxyethoxy)icosanoate
CID 175005154
dodecyl 2-methylhexanoate
CID 20682052
decyl 2-methylhexanoate
CID 86220664
octyl 2-butyldocosanoate
CID 174740469
hexadecyl (2S)-2-aminohexanoate
CID 10808138
hexyl 2-hydroxyhexanoate;hydrochloride
CID 174906603
octadec-1-enyl 2-phosphanyloxyhexanoate
CID 54316399

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-phosphanyloxyhexanoate?
The IUPAC name of octadecyl 2-phosphanyloxyhexanoate (CID 19783946) is octadecyl 2-phosphanyloxyhexanoate.
What is the SMILES notation for octadecyl 2-phosphanyloxyhexanoate?
The canonical SMILES for octadecyl 2-phosphanyloxyhexanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(CCCC)OP.
What is the InChIKey of octadecyl 2-phosphanyloxyhexanoate?
The InChIKey is NLXPWUXDGKJUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49O3P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-24(25)23(27-28)21-6-4-2/h23H,3-22,28H2,1-2H3.
What are the key properties of octadecyl 2-phosphanyloxyhexanoate?
octadecyl 2-phosphanyloxyhexanoate has a molecular weight of 416.63 g/mol, XLogP of 8.16, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-phosphanyloxyhexanoate is sourced from PubChem (CID 19783946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).