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

C17H38O10 — CID 159916720

IUPACbis(2,2-bis(hydroxymethyl)propane-1,3-diol);2,2,3-trimethylbutanoic acid
SMILESCC(C)C(C)(C)C(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/C7H14O2.2C5H12O4/c1-5(2)7(3,4)6(8)9;2*6-1-5(2-7,3-8)4-9/h5H,1-4H3,(H,8,9);2*6-9H,1-4H2
InChIKeyNXWKSABRQVWNNH-UHFFFAOYSA-N
MW402.48 g/mol
LogP-2.36
Rot. Bonds10

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

bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2,2,3-trimethylbutanoic acid (PubChem CID 159916720) has the molecular formula C17H38O10 and a molecular weight of 402.48 g/mol. Its IUPAC name is bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Namebis(2,2-bis(hydroxymethyl)propane-1,3-diol);2,2,3-trimethylbutanoic acid
PubChem CID159916720
Molecular FormulaC17H38O10
Molecular Weight402.48 g/mol
Exact Mass402.25
IUPAC Namebis(2,2-bis(hydroxymethyl)propane-1,3-diol);2,2,3-trimethylbutanoic acid
SMILESCC(C)C(C)(C)C(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)CO
InChIInChI=1S/C7H14O2.2C5H12O4/c1-5(2)7(3,4)6(8)9;2*6-1-5(2-7,3-8)4-9/h5H,1-4H3,(H,8,9);2*6-9H,1-4H2
InChIKeyNXWKSABRQVWNNH-UHFFFAOYSA-N
XLogP-2.36
TPSA199.14 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.48
LogP ≤ 5-2.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Related Compounds

(3S)-3,5-dihydroxy-2,2-dimethylpentanoic acid
CID 141061914
acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylbutanoic acid
CID 175452511
3,6-dihydroxy-2,2-dimethylhexanoic acid
CID 88624725
(3S)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380205
(3R)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380206
magnesium;hydride;2,2,3-trimethylpentanoic acid
CID 175225022
2,2-bis(hydroxymethyl)propane-1,3-diol;3-hydroxybutanoic acid
CID 174844775
2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-dimethylpropane
CID 157350267
cobalt;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
CID 174867740
3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;silver
CID 87183667
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);hexakis(2-methyl-3-sulfanylpropanoic acid)
CID 173032701

Frequently Asked Questions

What is the IUPAC name of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2,2,3-trimethylbutanoic acid?
The IUPAC name of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2,2,3-trimethylbutanoic acid (CID 159916720) is bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2,2,3-trimethylbutanoic acid.
What is the SMILES notation for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2,2,3-trimethylbutanoic acid?
The canonical SMILES for bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2,2,3-trimethylbutanoic acid is CC(C)C(C)(C)C(=O)O.OCC(CO)(CO)CO.OCC(CO)(CO)CO.
What is the InChIKey of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2,2,3-trimethylbutanoic acid?
The InChIKey is NXWKSABRQVWNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.2C5H12O4/c1-5(2)7(3,4)6(8)9;2*6-1-5(2-7,3-8)4-9/h5H,1-4H3,(H,8,9);2*6-9H,1-4H2.
What are the key properties of bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2,2,3-trimethylbutanoic acid?
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2,2,3-trimethylbutanoic acid has a molecular weight of 402.48 g/mol, XLogP of -2.36, 10 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);2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 159916720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).