bis(6-hydroxyhexyl) carbonate;2,2-bis(hydroxymethyl)butanoic acid

C19H38O9 — CID 159702607

IUPACbis(6-hydroxyhexyl) carbonate;2,2-bis(hydroxymethyl)butanoic acid
SMILESCCC(CO)(CO)C(=O)O.O=C(OCCCCCCO)OCCCCCCO
InChIInChI=1S/C13H26O5.C6H12O4/c14-9-5-1-3-7-11-17-13(16)18-12-8-4-2-6-10-15;1-2-6(3-7,4-8)5(9)10/h14-15H,1-12H2;7-8H,2-4H2,1H3,(H,9,10)
InChIKeyMXUUYCNBBGSORS-UHFFFAOYSA-N
MW410.50 g/mol
LogP1.70
Rot. Bonds16

About bis(6-hydroxyhexyl) carbonate;2,2-bis(hydroxymethyl)butanoic acid

bis(6-hydroxyhexyl) carbonate;2,2-bis(hydroxymethyl)butanoic acid (PubChem CID 159702607) has the molecular formula C19H38O9 and a molecular weight of 410.50 g/mol. Its IUPAC name is bis(6-hydroxyhexyl) carbonate;2,2-bis(hydroxymethyl)butanoic acid.

Molecular Properties

Compound Namebis(6-hydroxyhexyl) carbonate;2,2-bis(hydroxymethyl)butanoic acid
PubChem CID159702607
Molecular FormulaC19H38O9
Molecular Weight410.50 g/mol
Exact Mass410.25
IUPAC Namebis(6-hydroxyhexyl) carbonate;2,2-bis(hydroxymethyl)butanoic acid
SMILESCCC(CO)(CO)C(=O)O.O=C(OCCCCCCO)OCCCCCCO
InChIInChI=1S/C13H26O5.C6H12O4/c14-9-5-1-3-7-11-17-13(16)18-12-8-4-2-6-10-15;1-2-6(3-7,4-8)5(9)10/h14-15H,1-12H2;7-8H,2-4H2,1H3,(H,9,10)
InChIKeyMXUUYCNBBGSORS-UHFFFAOYSA-N
XLogP1.70
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(6-hydroxyhexyl) carbonate;2,2-bis(hydroxymethyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(5-hydroxypentyl) carbonate
CID 54559104
6-(6-hydroxyhexoxycarbonyloxy)hexyl 6-hydroxyhexyl carbonate
CID 21031358
6-carboxyoxyhexyl 6-hydroxyhexyl carbonate
CID 171600611
2,2-diethyl-5-hydroxypentanoic acid
CID 79425038
heptadecyl 2,2-bis(hydroxymethyl)butanoate
CID 90164651
3-hydroxypropyl 2,2-diethylbutanoate
CID 174412834
2-hydroxyethyl nonyl carbonate
CID 87512716
hexyl 2-hydroxyethyl carbonate
CID 57493507
dipropyl carbonate;dodecan-1-ol
CID 174718706
6-[4-hydroxybutyl(6-undecoxycarbonyloxyhexyl)amino]hexyl undecyl carbonate
CID 167299130
dioctyl carbonate
CID 174882674
5-butoxycarbonyloxypentyl butyl carbonate
CID 91694808

Frequently Asked Questions

What is the IUPAC name of bis(6-hydroxyhexyl) carbonate;2,2-bis(hydroxymethyl)butanoic acid?
The IUPAC name of bis(6-hydroxyhexyl) carbonate;2,2-bis(hydroxymethyl)butanoic acid (CID 159702607) is bis(6-hydroxyhexyl) carbonate;2,2-bis(hydroxymethyl)butanoic acid.
What is the SMILES notation for bis(6-hydroxyhexyl) carbonate;2,2-bis(hydroxymethyl)butanoic acid?
The canonical SMILES for bis(6-hydroxyhexyl) carbonate;2,2-bis(hydroxymethyl)butanoic acid is CCC(CO)(CO)C(=O)O.O=C(OCCCCCCO)OCCCCCCO.
What is the InChIKey of bis(6-hydroxyhexyl) carbonate;2,2-bis(hydroxymethyl)butanoic acid?
The InChIKey is MXUUYCNBBGSORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O5.C6H12O4/c14-9-5-1-3-7-11-17-13(16)18-12-8-4-2-6-10-15;1-2-6(3-7,4-8)5(9)10/h14-15H,1-12H2;7-8H,2-4H2,1H3,(H,9,10).
What are the key properties of bis(6-hydroxyhexyl) carbonate;2,2-bis(hydroxymethyl)butanoic acid?
bis(6-hydroxyhexyl) carbonate;2,2-bis(hydroxymethyl)butanoic acid has a molecular weight of 410.50 g/mol, XLogP of 1.70, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-hydroxyhexyl) carbonate;2,2-bis(hydroxymethyl)butanoic acid is sourced from PubChem (CID 159702607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).