2,2-bis(hydroxymethyl)hexyl hydrogen carbonate

C9H18O5 — CID 54042494

IUPAC2,2-bis(hydroxymethyl)hexyl hydrogen carbonate
SMILESCCCCC(CO)(CO)COC(=O)O
InChIInChI=1S/C9H18O5/c1-2-3-4-9(5-10,6-11)7-14-8(12)13/h10-11H,2-7H2,1H3,(H,12,13)
InChIKeyLNIBRWDKBGGMFH-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.84
Rot. Bonds7

About 2,2-bis(hydroxymethyl)hexyl hydrogen carbonate

2,2-bis(hydroxymethyl)hexyl hydrogen carbonate (PubChem CID 54042494) has the molecular formula C9H18O5 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)hexyl hydrogen carbonate.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)hexyl hydrogen carbonate
PubChem CID54042494
Molecular FormulaC9H18O5
Molecular Weight206.24 g/mol
Exact Mass206.12
IUPAC Name2,2-bis(hydroxymethyl)hexyl hydrogen carbonate
SMILESCCCCC(CO)(CO)COC(=O)O
InChIInChI=1S/C9H18O5/c1-2-3-4-9(5-10,6-11)7-14-8(12)13/h10-11H,2-7H2,1H3,(H,12,13)
InChIKeyLNIBRWDKBGGMFH-UHFFFAOYSA-N
XLogP0.84
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(hydroxymethyl)-2-propylhexyl] 2-methylbut-2-enoate
CID 57088246
2-butyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 162113428
2-(3-aminopropoxymethyl)-2-butylpropane-1,3-diol
CID 135255825
2-(aminomethyl)-2-butylpropane-1,3-diol
CID 139977749
2-butyl-2-ethylpropane-1,3-diol
CID 87084275
2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol
CID 159748951
[2,2-bis(docosanoyloxymethyl)-3-hydroxypropyl] docosanoate
CID 6452029
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] nonacosanoate
CID 140987835
[2,2-bis(hydroxymethyl)-3-octanoyloxypropyl] nonanoate
CID 87667359
[2-(heptanoyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] decanoate
CID 22565007
2-ethyl-2-(phosphanyloxymethyl)hexan-1-ol
CID 146506376
calcium;butyl hydrogen carbonate;hydride
CID 173385932

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)hexyl hydrogen carbonate?
The IUPAC name of 2,2-bis(hydroxymethyl)hexyl hydrogen carbonate (CID 54042494) is 2,2-bis(hydroxymethyl)hexyl hydrogen carbonate.
What is the SMILES notation for 2,2-bis(hydroxymethyl)hexyl hydrogen carbonate?
The canonical SMILES for 2,2-bis(hydroxymethyl)hexyl hydrogen carbonate is CCCCC(CO)(CO)COC(=O)O.
What is the InChIKey of 2,2-bis(hydroxymethyl)hexyl hydrogen carbonate?
The InChIKey is LNIBRWDKBGGMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5/c1-2-3-4-9(5-10,6-11)7-14-8(12)13/h10-11H,2-7H2,1H3,(H,12,13).
What are the key properties of 2,2-bis(hydroxymethyl)hexyl hydrogen carbonate?
2,2-bis(hydroxymethyl)hexyl hydrogen carbonate has a molecular weight of 206.24 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)hexyl hydrogen carbonate is sourced from PubChem (CID 54042494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).