phosphonooxymethyl 2-butyloctanoate

C13H27O6P — CID 155408275

IUPACphosphonooxymethyl 2-butyloctanoate
SMILESCCCCCCC(CCCC)C(=O)OCOP(=O)(O)O
InChIInChI=1S/C13H27O6P/c1-3-5-7-8-10-12(9-6-4-2)13(14)18-11-19-20(15,16)17/h12H,3-11H2,1-2H3,(H2,15,16,17)
InChIKeyURBWBGZVVQWRAZ-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.37
Rot. Bonds12

About phosphonooxymethyl 2-butyloctanoate

phosphonooxymethyl 2-butyloctanoate (PubChem CID 155408275) has the molecular formula C13H27O6P and a molecular weight of 310.33 g/mol. Its IUPAC name is phosphonooxymethyl 2-butyloctanoate.

Molecular Properties

Compound Namephosphonooxymethyl 2-butyloctanoate
PubChem CID155408275
Molecular FormulaC13H27O6P
Molecular Weight310.33 g/mol
Exact Mass310.15
IUPAC Namephosphonooxymethyl 2-butyloctanoate
SMILESCCCCCCC(CCCC)C(=O)OCOP(=O)(O)O
InChIInChI=1S/C13H27O6P/c1-3-5-7-8-10-12(9-6-4-2)13(14)18-11-19-20(15,16)17/h12H,3-11H2,1-2H3,(H2,15,16,17)
InChIKeyURBWBGZVVQWRAZ-UHFFFAOYSA-N
XLogP3.37
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(2-butyloctanoyloxy)acetic acid
CID 11601324
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
butyl 2-butyldocosanoate
CID 175080024
2-(2-hexyldecanoyloxy)acetic acid
CID 11659661
octyl 2-butyldocosanoate
CID 174740469
tetradecyl 2-butylhexanoate
CID 91318887
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610

Frequently Asked Questions

What is the IUPAC name of phosphonooxymethyl 2-butyloctanoate?
The IUPAC name of phosphonooxymethyl 2-butyloctanoate (CID 155408275) is phosphonooxymethyl 2-butyloctanoate.
What is the SMILES notation for phosphonooxymethyl 2-butyloctanoate?
The canonical SMILES for phosphonooxymethyl 2-butyloctanoate is CCCCCCC(CCCC)C(=O)OCOP(=O)(O)O.
What is the InChIKey of phosphonooxymethyl 2-butyloctanoate?
The InChIKey is URBWBGZVVQWRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27O6P/c1-3-5-7-8-10-12(9-6-4-2)13(14)18-11-19-20(15,16)17/h12H,3-11H2,1-2H3,(H2,15,16,17).
What are the key properties of phosphonooxymethyl 2-butyloctanoate?
phosphonooxymethyl 2-butyloctanoate has a molecular weight of 310.33 g/mol, XLogP of 3.37, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphonooxymethyl 2-butyloctanoate is sourced from PubChem (CID 155408275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).