2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid)

C37H76O12 — CID 173062766

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid)
SMILESCC(C)CCCCC(=O)O.CC(C)CCCCC(=O)O.CC(C)CCCCC(=O)O.CC(C)CCCCC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/4C8H16O2.C5H12O4/c4*1-7(2)5-3-4-6-8(9)10;6-1-5(2-7,3-8)4-9/h4*7H,3-6H2,1-2H3,(H,9,10);6-9H,1-4H2
InChIKeyZRPUTYADZOJXDH-UHFFFAOYSA-N
MW713.00 g/mol
LogP7.09
Rot. Bonds24

About 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid)

2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid) (PubChem CID 173062766) has the molecular formula C37H76O12 and a molecular weight of 713.00 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid).

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid)
PubChem CID173062766
Molecular FormulaC37H76O12
Molecular Weight713.00 g/mol
Exact Mass712.53
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid)
SMILESCC(C)CCCCC(=O)O.CC(C)CCCCC(=O)O.CC(C)CCCCC(=O)O.CC(C)CCCCC(=O)O.OCC(CO)(CO)CO
InChIInChI=1S/4C8H16O2.C5H12O4/c4*1-7(2)5-3-4-6-8(9)10;6-1-5(2-7,3-8)4-9/h4*7H,3-6H2,1-2H3,(H,9,10);6-9H,1-4H2
InChIKeyZRPUTYADZOJXDH-UHFFFAOYSA-N
XLogP7.09
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.00
LogP ≤ 57.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);16-methylheptadecanoic acid
CID 88729914
6-methylheptanoic acid;vanadium
CID 174623955
λ2-plumbane;6-methylheptanoic acid
CID 175289081
gadolinium;tris(6-methylheptanoic acid)
CID 176895771
16-methylheptadecanoic acid
CID 87200881
8-methylnonanoic acid;zinc
CID 175431403
azane;16-methylheptadecanoic acid
CID 161380406
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
sodium;hydride;6-methylheptanoic acid
CID 174475906
decanedioic acid;bis(6-methylheptan-1-ol)
CID 175516385
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(16-methylheptadecanoic acid);propane-1,2,3-triol
CID 160913136

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid)?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid) (CID 173062766) is 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid).
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid)?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid) is CC(C)CCCCC(=O)O.CC(C)CCCCC(=O)O.CC(C)CCCCC(=O)O.CC(C)CCCCC(=O)O.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid)?
The InChIKey is ZRPUTYADZOJXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/4C8H16O2.C5H12O4/c4*1-7(2)5-3-4-6-8(9)10;6-1-5(2-7,3-8)4-9/h4*7H,3-6H2,1-2H3,(H,9,10);6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid)?
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid) has a molecular weight of 713.00 g/mol, XLogP of 7.09, 24 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid) is sourced from PubChem (CID 173062766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).