acetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol

C43H92O11P2 — CID 175200124

IUPACacetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol
SMILESCC(=O)O.CCCCCCCCCCCCCCCCCCOC(CCCCCCCCCCCCCCCCCC)C(CO)(CO)CO.OP(O)OP(O)O
InChIInChI=1S/C41H84O4.C2H4O2.H4O5P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(41(37-42,38-43)39-44)45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4;1-6(2)5-7(3)4/h40,42-44H,3-39H2,1-2H3;1H3,(H,3,4);1-4H
InChIKeyLLOQUSGRBYPCOR-UHFFFAOYSA-N
MW847.15 g/mol
LogP11.76
Rot. Bonds41

About acetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol

acetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol (PubChem CID 175200124) has the molecular formula C43H92O11P2 and a molecular weight of 847.15 g/mol. Its IUPAC name is acetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol.

Molecular Properties

Compound Nameacetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol
PubChem CID175200124
Molecular FormulaC43H92O11P2
Molecular Weight847.15 g/mol
Exact Mass846.61
IUPAC Nameacetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol
SMILESCC(=O)O.CCCCCCCCCCCCCCCCCCOC(CCCCCCCCCCCCCCCCCC)C(CO)(CO)CO.OP(O)OP(O)O
InChIInChI=1S/C41H84O4.C2H4O2.H4O5P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(41(37-42,38-43)39-44)45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4;1-6(2)5-7(3)4/h40,42-44H,3-39H2,1-2H3;1H3,(H,3,4);1-4H
InChIKeyLLOQUSGRBYPCOR-UHFFFAOYSA-N
XLogP11.76
TPSA197.37 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds41
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.15
LogP ≤ 511.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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

2-(hydroxymethyl)-2-(1-pentoxyhexyl)propane-1,3-diol
CID 87525337
2-(hydroxymethyl)-2-(1-tridecoxytetradecyl)propane-1,3-diol;phosphono dihydrogen phosphate
CID 87402507
3-decoxy-2,2-dimethyltridecan-1-ol
CID 175424630
2,2-bis(hydroxymethyl)hexadecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 162048403
2-decoxydecanoic acid
CID 152638766
titanium;1,1,2-triheptoxyheptan-1-ol
CID 88526182
2-decoxy-1,1,1-tripropoxydecane
CID 161487302
titanium;2,2,3-tripropoxyoctadecanoic acid
CID 175039838
[2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-octadecoxybutyl] dihydrogen phosphite
CID 54219937
butanedioic acid;1-decoxy-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(prop-1-ene)
CID 159429541
1-decoxy-2-heptoxy-2-hexoxy-1-nonoxy-1-octoxy-3-pentoxyundecane
CID 141115590
1,1,2-tributoxyoctyl dihydrogen phosphate
CID 87576353

Frequently Asked Questions

What is the IUPAC name of acetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol?
The IUPAC name of acetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol (CID 175200124) is acetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol.
What is the SMILES notation for acetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol?
The canonical SMILES for acetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol is CC(=O)O.CCCCCCCCCCCCCCCCCCOC(CCCCCCCCCCCCCCCCCC)C(CO)(CO)CO.OP(O)OP(O)O.
What is the InChIKey of acetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol?
The InChIKey is LLOQUSGRBYPCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H84O4.C2H4O2.H4O5P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(41(37-42,38-43)39-44)45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4;1-6(2)5-7(3)4/h40,42-44H,3-39H2,1-2H3;1H3,(H,3,4);1-4H.
What are the key properties of acetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol?
acetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol has a molecular weight of 847.15 g/mol, XLogP of 11.76, 41 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol is sourced from PubChem (CID 175200124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).