bis(2,2-bis(hydroxymethyl)propane-1,3-diol);16-methylheptadecanoic acid

C28H60O10 — CID 88729914

IUPACbis(2,2-bis(hydroxymethyl)propane-1,3-diol);16-methylheptadecanoic acid
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/C18H36O2.2C5H12O4/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;2*6-1-5(2-7,3-8)4-9/h17H,3-16H2,1-2H3,(H,19,20);2*6-9H,1-4H2
InChIKeyOSFSCOZVYPPOIF-UHFFFAOYSA-N
MW556.78 g/mol
LogP2.07
Rot. Bonds23

About bis(2,2-bis(hydroxymethyl)propane-1,3-diol);16-methylheptadecanoic acid

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);16-methylheptadecanoic acid (PubChem CID 88729914) has the molecular formula C28H60O10 and a molecular weight of 556.78 g/mol. Its IUPAC name is bis(2,2-bis(hydroxymethyl)propane-1,3-diol);16-methylheptadecanoic acid.

Molecular Properties

Compound Namebis(2,2-bis(hydroxymethyl)propane-1,3-diol);16-methylheptadecanoic acid
PubChem CID88729914
Molecular FormulaC28H60O10
Molecular Weight556.78 g/mol
Exact Mass556.42
IUPAC Namebis(2,2-bis(hydroxymethyl)propane-1,3-diol);16-methylheptadecanoic acid
SMILESCC(C)CCCCCCCCCCCCCCC(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/C18H36O2.2C5H12O4/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;2*6-1-5(2-7,3-8)4-9/h17H,3-16H2,1-2H3,(H,19,20);2*6-9H,1-4H2
InChIKeyOSFSCOZVYPPOIF-UHFFFAOYSA-N
XLogP2.07
TPSA199.14 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.78
LogP ≤ 52.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid)
CID 173062766
16-methylheptadecanoic acid
CID 87200881
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
decanedioic acid;bis(6-methylheptan-1-ol)
CID 175516385
λ2-plumbane;6-methylheptanoic acid
CID 175289081
6-methylheptanoic acid;vanadium
CID 174623955
gadolinium;tris(6-methylheptanoic acid)
CID 176895771
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(16-methylheptadecanoic acid);propane-1,2,3-triol
CID 160913136
12,17-dimethyloctadecanoic acid
CID 123475021

Frequently Asked Questions

What is the IUPAC name of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);16-methylheptadecanoic acid?
The IUPAC name of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);16-methylheptadecanoic acid (CID 88729914) is bis(2,2-bis(hydroxymethyl)propane-1,3-diol);16-methylheptadecanoic acid.
What is the SMILES notation for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);16-methylheptadecanoic acid?
The canonical SMILES for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);16-methylheptadecanoic acid is CC(C)CCCCCCCCCCCCCCC(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)CO.
What is the InChIKey of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);16-methylheptadecanoic acid?
The InChIKey is OSFSCOZVYPPOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.2C5H12O4/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20;2*6-1-5(2-7,3-8)4-9/h17H,3-16H2,1-2H3,(H,19,20);2*6-9H,1-4H2.
What are the key properties of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);16-methylheptadecanoic acid?
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);16-methylheptadecanoic acid has a molecular weight of 556.78 g/mol, XLogP of 2.07, 23 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);16-methylheptadecanoic acid is sourced from PubChem (CID 88729914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).