2,2-bis(hydroxymethyl)tridecane-1,3-diol;phosphono dihydrogen phosphate

C15H36O11P2 — CID 159732665

IUPAC2,2-bis(hydroxymethyl)tridecane-1,3-diol;phosphono dihydrogen phosphate
SMILESCCCCCCCCCCC(O)C(CO)(CO)CO.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C15H32O4.H4O7P2/c1-2-3-4-5-6-7-8-9-10-14(19)15(11-16,12-17)13-18;1-8(2,3)7-9(4,5)6/h14,16-19H,2-13H2,1H3;(H2,1,2,3)(H2,4,5,6)
InChIKeyNBKWBZSWBULOMN-UHFFFAOYSA-N
MW454.39 g/mol
LogP1.03
Rot. Bonds15

About 2,2-bis(hydroxymethyl)tridecane-1,3-diol;phosphono dihydrogen phosphate

2,2-bis(hydroxymethyl)tridecane-1,3-diol;phosphono dihydrogen phosphate (PubChem CID 159732665) has the molecular formula C15H36O11P2 and a molecular weight of 454.39 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)tridecane-1,3-diol;phosphono dihydrogen phosphate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)tridecane-1,3-diol;phosphono dihydrogen phosphate
PubChem CID159732665
Molecular FormulaC15H36O11P2
Molecular Weight454.39 g/mol
Exact Mass454.17
IUPAC Name2,2-bis(hydroxymethyl)tridecane-1,3-diol;phosphono dihydrogen phosphate
SMILESCCCCCCCCCCC(O)C(CO)(CO)CO.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/C15H32O4.H4O7P2/c1-2-3-4-5-6-7-8-9-10-14(19)15(11-16,12-17)13-18;1-8(2,3)7-9(4,5)6/h14,16-19H,2-13H2,1H3;(H2,1,2,3)(H2,4,5,6)
InChIKeyNBKWBZSWBULOMN-UHFFFAOYSA-N
XLogP1.03
TPSA205.21 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.39
LogP ≤ 51.03
H-Bond Donors ≤ 58
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-tridecoxytetradecyl)propane-1,3-diol;phosphono dihydrogen phosphate
CID 87402507
2,2-bis(hydroxymethyl)hexadecane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 162048403
decane;phosphono dihydrogen phosphate
CID 157375636
2,2-bis(hydroxymethyl)henicosane-1,3-diol;3-(2,3-dihydroxypropoxy)propane-1,2-diol
CID 174795055
3,3-diethyldecan-4-ol
CID 150278197
phosphono dihydrogen phosphate;1-tridecoxytridecane
CID 174553837
6-hydroxyheptadecyl phosphono hydrogen phosphate
CID 57070151
dotriacontan-16-yl dihydrogen phosphate
CID 87532136
tetrakis(N,N-dioctyloctan-1-amine);phosphono dihydrogen phosphate
CID 173362239
pentadecan-6-yl dihydrogen phosphate
CID 22719349
15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol
CID 158728411
1-hydroxyoctadecan-3-yl dihydrogen phosphate
CID 139888263

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)tridecane-1,3-diol;phosphono dihydrogen phosphate?
The IUPAC name of 2,2-bis(hydroxymethyl)tridecane-1,3-diol;phosphono dihydrogen phosphate (CID 159732665) is 2,2-bis(hydroxymethyl)tridecane-1,3-diol;phosphono dihydrogen phosphate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)tridecane-1,3-diol;phosphono dihydrogen phosphate?
The canonical SMILES for 2,2-bis(hydroxymethyl)tridecane-1,3-diol;phosphono dihydrogen phosphate is CCCCCCCCCCC(O)C(CO)(CO)CO.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of 2,2-bis(hydroxymethyl)tridecane-1,3-diol;phosphono dihydrogen phosphate?
The InChIKey is NBKWBZSWBULOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O4.H4O7P2/c1-2-3-4-5-6-7-8-9-10-14(19)15(11-16,12-17)13-18;1-8(2,3)7-9(4,5)6/h14,16-19H,2-13H2,1H3;(H2,1,2,3)(H2,4,5,6).
What are the key properties of 2,2-bis(hydroxymethyl)tridecane-1,3-diol;phosphono dihydrogen phosphate?
2,2-bis(hydroxymethyl)tridecane-1,3-diol;phosphono dihydrogen phosphate has a molecular weight of 454.39 g/mol, XLogP of 1.03, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)tridecane-1,3-diol;phosphono dihydrogen phosphate is sourced from PubChem (CID 159732665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).