2,2-bis(hydroxymethyl)propane-1,3-diol;trihydroxy(dioctadecyl)-λ5-phosphane

C41H89O7P — CID 174961029

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;trihydroxy(dioctadecyl)-λ5-phosphane
SMILESCCCCCCCCCCCCCCCCCCP(O)(O)(O)CCCCCCCCCCCCCCCCCC.OCC(CO)(CO)CO
InChIInChI=1S/C36H77O3P.C5H12O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(37,38,39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;6-1-5(2-7,3-8)4-9/h37-39H,3-36H2,1-2H3;6-9H,1-4H2
InChIKeyRBTDJQBXBMPRBY-UHFFFAOYSA-N
MW725.13 g/mol
LogP10.73
Rot. Bonds38

About 2,2-bis(hydroxymethyl)propane-1,3-diol;trihydroxy(dioctadecyl)-λ5-phosphane

2,2-bis(hydroxymethyl)propane-1,3-diol;trihydroxy(dioctadecyl)-λ5-phosphane (PubChem CID 174961029) has the molecular formula C41H89O7P and a molecular weight of 725.13 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;trihydroxy(dioctadecyl)-λ5-phosphane.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;trihydroxy(dioctadecyl)-λ5-phosphane
PubChem CID174961029
Molecular FormulaC41H89O7P
Molecular Weight725.13 g/mol
Exact Mass724.63
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;trihydroxy(dioctadecyl)-λ5-phosphane
SMILESCCCCCCCCCCCCCCCCCCP(O)(O)(O)CCCCCCCCCCCCCCCCCC.OCC(CO)(CO)CO
InChIInChI=1S/C36H77O3P.C5H12O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(37,38,39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;6-1-5(2-7,3-8)4-9/h37-39H,3-36H2,1-2H3;6-9H,1-4H2
InChIKeyRBTDJQBXBMPRBY-UHFFFAOYSA-N
XLogP10.73
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.13
LogP ≤ 510.73
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

tetrakis(octan-1-olate);titanium(4+);bis(trihydroxy-di(tridecyl)-λ5-phosphane)
CID 170850255
2,2-di(undecyl)tridecan-1-ol
CID 176610401
2,2-dioctyldecan-1-ol
CID 87374856
sodium;dibutyl(trihydroxy)-λ5-phosphane;hydride
CID 173127559
2,6-didodecyl-2,6-bis(hydroxymethyl)heptane-1,7-diol
CID 142452979
didodecyl hydrogen phosphite;didodecyl(trihydroxy)-λ5-phosphane
CID 159134854
trihydroxy-methyl-undecyl-λ5-phosphane
CID 87283197
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexanedioic acid);octadecanoic acid
CID 160622558
2,2-bis(hydroxymethyl)propane-1,3-diol;bis(hexadecanoic acid)
CID 87424714
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(dodecanoic acid)
CID 86746601
chloro-didecyl-dihydroxy-λ5-phosphane
CID 88807226
pentakis(2,2-bis(hydroxymethyl)propane-1,3-diol);prop-2-enoic acid;undecane
CID 158659155

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;trihydroxy(dioctadecyl)-λ5-phosphane?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;trihydroxy(dioctadecyl)-λ5-phosphane (CID 174961029) is 2,2-bis(hydroxymethyl)propane-1,3-diol;trihydroxy(dioctadecyl)-λ5-phosphane.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;trihydroxy(dioctadecyl)-λ5-phosphane?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;trihydroxy(dioctadecyl)-λ5-phosphane is CCCCCCCCCCCCCCCCCCP(O)(O)(O)CCCCCCCCCCCCCCCCCC.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;trihydroxy(dioctadecyl)-λ5-phosphane?
The InChIKey is RBTDJQBXBMPRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H77O3P.C5H12O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(37,38,39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;6-1-5(2-7,3-8)4-9/h37-39H,3-36H2,1-2H3;6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;trihydroxy(dioctadecyl)-λ5-phosphane?
2,2-bis(hydroxymethyl)propane-1,3-diol;trihydroxy(dioctadecyl)-λ5-phosphane has a molecular weight of 725.13 g/mol, XLogP of 10.73, 38 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;trihydroxy(dioctadecyl)-λ5-phosphane is sourced from PubChem (CID 174961029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).