16-butan-2-yloxyhexadecoxy dihydrogen phosphate

C20H43O6P — CID 175759326

IUPAC16-butan-2-yloxyhexadecoxy dihydrogen phosphate
SMILESCCC(C)OCCCCCCCCCCCCCCCCOOP(=O)(O)O
InChIInChI=1S/C20H43O6P/c1-3-20(2)24-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-25-26-27(21,22)23/h20H,3-19H2,1-2H3,(H2,21,22,23)
InChIKeyMQLWBYMTRJCUPB-UHFFFAOYSA-N
MW410.53 g/mol
LogP6.30
Rot. Bonds21

About 16-butan-2-yloxyhexadecoxy dihydrogen phosphate

16-butan-2-yloxyhexadecoxy dihydrogen phosphate (PubChem CID 175759326) has the molecular formula C20H43O6P and a molecular weight of 410.53 g/mol. Its IUPAC name is 16-butan-2-yloxyhexadecoxy dihydrogen phosphate.

Molecular Properties

Compound Name16-butan-2-yloxyhexadecoxy dihydrogen phosphate
PubChem CID175759326
Molecular FormulaC20H43O6P
Molecular Weight410.53 g/mol
Exact Mass410.28
IUPAC Name16-butan-2-yloxyhexadecoxy dihydrogen phosphate
SMILESCCC(C)OCCCCCCCCCCCCCCCCOOP(=O)(O)O
InChIInChI=1S/C20H43O6P/c1-3-20(2)24-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-25-26-27(21,22)23/h20H,3-19H2,1-2H3,(H2,21,22,23)
InChIKeyMQLWBYMTRJCUPB-UHFFFAOYSA-N
XLogP6.30
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.53
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

sodium;hexadecoxy dihydrogen phosphate;2-methanidylpropane
CID 170334823
CID 175712866
CID 175712866
butan-2-yloxy dodecoxy hydrogen phosphate
CID 171569215
7-butan-2-yloxyheptan-1-ol
CID 90727194
dodecylperoxy dihydrogen phosphate
CID 54416216
3-[(2R)-butan-2-yl]oxypropan-1-ol
CID 5315839
4-butan-2-yloxybutane-1-sulfonic acid
CID 90852132
ethanol;ethoxy dihydrogen phosphate
CID 87186202
1-decoxypropan-2-yloxy dihydrogen phosphate
CID 18421173
methyl 11-(2-butan-2-yloxyethoxy)undecanoate
CID 58764403
1-butoxydodecoxy dihydrogen phosphate
CID 175269867
3-butan-2-yloxypropyl acetate
CID 134215719

Frequently Asked Questions

What is the IUPAC name of 16-butan-2-yloxyhexadecoxy dihydrogen phosphate?
The IUPAC name of 16-butan-2-yloxyhexadecoxy dihydrogen phosphate (CID 175759326) is 16-butan-2-yloxyhexadecoxy dihydrogen phosphate.
What is the SMILES notation for 16-butan-2-yloxyhexadecoxy dihydrogen phosphate?
The canonical SMILES for 16-butan-2-yloxyhexadecoxy dihydrogen phosphate is CCC(C)OCCCCCCCCCCCCCCCCOOP(=O)(O)O.
What is the InChIKey of 16-butan-2-yloxyhexadecoxy dihydrogen phosphate?
The InChIKey is MQLWBYMTRJCUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43O6P/c1-3-20(2)24-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-25-26-27(21,22)23/h20H,3-19H2,1-2H3,(H2,21,22,23).
What are the key properties of 16-butan-2-yloxyhexadecoxy dihydrogen phosphate?
16-butan-2-yloxyhexadecoxy dihydrogen phosphate has a molecular weight of 410.53 g/mol, XLogP of 6.30, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-butan-2-yloxyhexadecoxy dihydrogen phosphate is sourced from PubChem (CID 175759326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).