2-(hydroxymethyl)-2-(1-tridecoxytetradecyl)propane-1,3-diol;phosphono dihydrogen phosphate

C31H68O11P2 — CID 87402507

IUPAC2-(hydroxymethyl)-2-(1-tridecoxytetradecyl)propane-1,3-diol;phosphono dihydrogen phosphate
SMILESCCCCCCCCCCCCCOC(CCCCCCCCCCCCC)C(CO)(CO)CO.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C31H64O4.H4O7P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(31(27-32,28-33)29-34)35-26-24-22-20-18-16-14-12-10-8-6-4-2;1-8(2,3)7-9(4,5)6/h30,32-34H,3-29H2,1-2H3;(H2,1,2,3)(H2,4,5,6)
InChIKeyGDRKWOABFYBVEP-UHFFFAOYSA-N
MW678.82 g/mol
LogP7.54
Rot. Bonds31

About 2-(hydroxymethyl)-2-(1-tridecoxytetradecyl)propane-1,3-diol;phosphono dihydrogen phosphate

2-(hydroxymethyl)-2-(1-tridecoxytetradecyl)propane-1,3-diol;phosphono dihydrogen phosphate (PubChem CID 87402507) has the molecular formula C31H68O11P2 and a molecular weight of 678.82 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-(1-tridecoxytetradecyl)propane-1,3-diol;phosphono dihydrogen phosphate.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-(1-tridecoxytetradecyl)propane-1,3-diol;phosphono dihydrogen phosphate
PubChem CID87402507
Molecular FormulaC31H68O11P2
Molecular Weight678.82 g/mol
Exact Mass678.42
IUPAC Name2-(hydroxymethyl)-2-(1-tridecoxytetradecyl)propane-1,3-diol;phosphono dihydrogen phosphate
SMILESCCCCCCCCCCCCCOC(CCCCCCCCCCCCC)C(CO)(CO)CO.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C31H64O4.H4O7P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(31(27-32,28-33)29-34)35-26-24-22-20-18-16-14-12-10-8-6-4-2;1-8(2,3)7-9(4,5)6/h30,32-34H,3-29H2,1-2H3;(H2,1,2,3)(H2,4,5,6)
InChIKeyGDRKWOABFYBVEP-UHFFFAOYSA-N
XLogP7.54
TPSA194.21 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.82
LogP ≤ 57.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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
acetic acid;dihydroxyphosphanyl dihydrogen phosphite;2-(hydroxymethyl)-2-(1-octadecoxynonadecyl)propane-1,3-diol
CID 175200124
2,2-bis(hydroxymethyl)tridecane-1,3-diol;phosphono dihydrogen phosphate
CID 159732665
1,1,2-tributoxyoctyl dihydrogen phosphate
CID 87576353
3-decoxy-2,2-dimethyltridecan-1-ol
CID 175424630
decane;phosphono dihydrogen phosphate
CID 157375636
phosphono dihydrogen phosphate;1-tridecoxytridecane
CID 174553837
tris(1,1,2-tributoxyoctyl) phosphate
CID 87576352
(2-hydroxy-2-methylundecan-3-yl) dihydrogen phosphate
CID 87438922
ethanol;hexadecyl dihydrogen phosphate
CID 174523308
1-butoxydodecoxy dihydrogen phosphate
CID 175269867
titanium;1,1,2-triheptoxyheptan-1-ol
CID 88526182

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-(1-tridecoxytetradecyl)propane-1,3-diol;phosphono dihydrogen phosphate?
The IUPAC name of 2-(hydroxymethyl)-2-(1-tridecoxytetradecyl)propane-1,3-diol;phosphono dihydrogen phosphate (CID 87402507) is 2-(hydroxymethyl)-2-(1-tridecoxytetradecyl)propane-1,3-diol;phosphono dihydrogen phosphate.
What is the SMILES notation for 2-(hydroxymethyl)-2-(1-tridecoxytetradecyl)propane-1,3-diol;phosphono dihydrogen phosphate?
The canonical SMILES for 2-(hydroxymethyl)-2-(1-tridecoxytetradecyl)propane-1,3-diol;phosphono dihydrogen phosphate is CCCCCCCCCCCCCOC(CCCCCCCCCCCCC)C(CO)(CO)CO.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of 2-(hydroxymethyl)-2-(1-tridecoxytetradecyl)propane-1,3-diol;phosphono dihydrogen phosphate?
The InChIKey is GDRKWOABFYBVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64O4.H4O7P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(31(27-32,28-33)29-34)35-26-24-22-20-18-16-14-12-10-8-6-4-2;1-8(2,3)7-9(4,5)6/h30,32-34H,3-29H2,1-2H3;(H2,1,2,3)(H2,4,5,6).
What are the key properties of 2-(hydroxymethyl)-2-(1-tridecoxytetradecyl)propane-1,3-diol;phosphono dihydrogen phosphate?
2-(hydroxymethyl)-2-(1-tridecoxytetradecyl)propane-1,3-diol;phosphono dihydrogen phosphate has a molecular weight of 678.82 g/mol, XLogP of 7.54, 31 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-(1-tridecoxytetradecyl)propane-1,3-diol;phosphono dihydrogen phosphate is sourced from PubChem (CID 87402507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).