butan-2-yloxy dodecoxy hydrogen phosphate

C16H35O6P — CID 171569215

IUPACbutan-2-yloxy dodecoxy hydrogen phosphate
SMILESCCCCCCCCCCCCOOP(=O)(O)OOC(C)CC
InChIInChI=1S/C16H35O6P/c1-4-6-7-8-9-10-11-12-13-14-15-19-21-23(17,18)22-20-16(3)5-2/h16H,4-15H2,1-3H3,(H,17,18)
InChIKeyGSGHRPXKBVCUDB-UHFFFAOYSA-N
MW354.42 g/mol
LogP5.70
Rot. Bonds17

About butan-2-yloxy dodecoxy hydrogen phosphate

butan-2-yloxy dodecoxy hydrogen phosphate (PubChem CID 171569215) has the molecular formula C16H35O6P and a molecular weight of 354.42 g/mol. Its IUPAC name is butan-2-yloxy dodecoxy hydrogen phosphate.

Molecular Properties

Compound Namebutan-2-yloxy dodecoxy hydrogen phosphate
PubChem CID171569215
Molecular FormulaC16H35O6P
Molecular Weight354.42 g/mol
Exact Mass354.22
IUPAC Namebutan-2-yloxy dodecoxy hydrogen phosphate
SMILESCCCCCCCCCCCCOOP(=O)(O)OOC(C)CC
InChIInChI=1S/C16H35O6P/c1-4-6-7-8-9-10-11-12-13-14-15-19-21-23(17,18)22-20-16(3)5-2/h16H,4-15H2,1-3H3,(H,17,18)
InChIKeyGSGHRPXKBVCUDB-UHFFFAOYSA-N
XLogP5.70
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.42
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

decoxy ethyl hydrogen phosphate
CID 150858602
16-butan-2-yloxyhexadecoxy dihydrogen phosphate
CID 175759326
sodium;hexadecoxy dihydrogen phosphate;2-methanidylpropane
CID 170334823
CID 175712866
CID 175712866
1-decoxypropan-2-yloxy dihydrogen phosphate
CID 18421173
hexyl nonyl hydrogen phosphate
CID 23169649
decyl dodecyl hydrogen phosphate
CID 20810618
hexadecyl hexyl hydrogen phosphate
CID 15132676
6-methylheptoxy 6-methylheptyl hydrogen phosphate
CID 171569206
dioctyl hydrogen phosphate;tetrakis(propan-2-olate);titanium(4+)
CID 174357558
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
didodecyl hydrogen phosphate;nickel
CID 87136164

Frequently Asked Questions

What is the IUPAC name of butan-2-yloxy dodecoxy hydrogen phosphate?
The IUPAC name of butan-2-yloxy dodecoxy hydrogen phosphate (CID 171569215) is butan-2-yloxy dodecoxy hydrogen phosphate.
What is the SMILES notation for butan-2-yloxy dodecoxy hydrogen phosphate?
The canonical SMILES for butan-2-yloxy dodecoxy hydrogen phosphate is CCCCCCCCCCCCOOP(=O)(O)OOC(C)CC.
What is the InChIKey of butan-2-yloxy dodecoxy hydrogen phosphate?
The InChIKey is GSGHRPXKBVCUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O6P/c1-4-6-7-8-9-10-11-12-13-14-15-19-21-23(17,18)22-20-16(3)5-2/h16H,4-15H2,1-3H3,(H,17,18).
What are the key properties of butan-2-yloxy dodecoxy hydrogen phosphate?
butan-2-yloxy dodecoxy hydrogen phosphate has a molecular weight of 354.42 g/mol, XLogP of 5.70, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yloxy dodecoxy hydrogen phosphate is sourced from PubChem (CID 171569215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).