acetic acid;dioctyl hydrogen phosphate

C18H39O6P — CID 175176967

IUPACacetic acid;dioctyl hydrogen phosphate
SMILESCC(=O)O.CCCCCCCCOP(=O)(O)OCCCCCCCC
InChIInChI=1S/C16H35O4P.C2H4O2/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;1-2(3)4/h3-16H2,1-2H3,(H,17,18);1H3,(H,3,4)
InChIKeyBLHAWWIVIIPLQJ-UHFFFAOYSA-N
MW382.48 g/mol
LogP5.93
Rot. Bonds16

About acetic acid;dioctyl hydrogen phosphate

acetic acid;dioctyl hydrogen phosphate (PubChem CID 175176967) has the molecular formula C18H39O6P and a molecular weight of 382.48 g/mol. Its IUPAC name is acetic acid;dioctyl hydrogen phosphate.

Molecular Properties

Compound Nameacetic acid;dioctyl hydrogen phosphate
PubChem CID175176967
Molecular FormulaC18H39O6P
Molecular Weight382.48 g/mol
Exact Mass382.25
IUPAC Nameacetic acid;dioctyl hydrogen phosphate
SMILESCC(=O)O.CCCCCCCCOP(=O)(O)OCCCCCCCC
InChIInChI=1S/C16H35O4P.C2H4O2/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;1-2(3)4/h3-16H2,1-2H3,(H,17,18);1H3,(H,3,4)
InChIKeyBLHAWWIVIIPLQJ-UHFFFAOYSA-N
XLogP5.93
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019
azane;ethyl hexadecyl hydrogen phosphate
CID 174382003
dihydroxy(oxo)zirconium;dioctyl hydrogen phosphate
CID 87504266
2-acetamidoethyl octyl hydrogen phosphate
CID 102390568

Frequently Asked Questions

What is the IUPAC name of acetic acid;dioctyl hydrogen phosphate?
The IUPAC name of acetic acid;dioctyl hydrogen phosphate (CID 175176967) is acetic acid;dioctyl hydrogen phosphate.
What is the SMILES notation for acetic acid;dioctyl hydrogen phosphate?
The canonical SMILES for acetic acid;dioctyl hydrogen phosphate is CC(=O)O.CCCCCCCCOP(=O)(O)OCCCCCCCC.
What is the InChIKey of acetic acid;dioctyl hydrogen phosphate?
The InChIKey is BLHAWWIVIIPLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O4P.C2H4O2/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;1-2(3)4/h3-16H2,1-2H3,(H,17,18);1H3,(H,3,4).
What are the key properties of acetic acid;dioctyl hydrogen phosphate?
acetic acid;dioctyl hydrogen phosphate has a molecular weight of 382.48 g/mol, XLogP of 5.93, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;dioctyl hydrogen phosphate is sourced from PubChem (CID 175176967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).