2,2-bis(hydroxymethyl)nonane-1,4,5,9-tetrol

C11H24O6 — CID 57179609

IUPAC2,2-bis(hydroxymethyl)nonane-1,4,5,9-tetrol
SMILESOCCCCC(O)C(O)CC(CO)(CO)CO
InChIInChI=1S/C11H24O6/c12-4-2-1-3-9(16)10(17)5-11(6-13,7-14)8-15/h9-10,12-17H,1-8H2
InChIKeyNVSIFGNDBBZXES-UHFFFAOYSA-N
MW252.31 g/mol
LogP-1.78
Rot. Bonds10

About 2,2-bis(hydroxymethyl)nonane-1,4,5,9-tetrol

2,2-bis(hydroxymethyl)nonane-1,4,5,9-tetrol (PubChem CID 57179609) has the molecular formula C11H24O6 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)nonane-1,4,5,9-tetrol.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)nonane-1,4,5,9-tetrol
PubChem CID57179609
Molecular FormulaC11H24O6
Molecular Weight252.31 g/mol
Exact Mass252.16
IUPAC Name2,2-bis(hydroxymethyl)nonane-1,4,5,9-tetrol
SMILESOCCCCC(O)C(O)CC(CO)(CO)CO
InChIInChI=1S/C11H24O6/c12-4-2-1-3-9(16)10(17)5-11(6-13,7-14)8-15/h9-10,12-17H,1-8H2
InChIKeyNVSIFGNDBBZXES-UHFFFAOYSA-N
XLogP-1.78
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.31
LogP ≤ 5-1.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)nonane-1,4,5,9-tetrol?
The IUPAC name of 2,2-bis(hydroxymethyl)nonane-1,4,5,9-tetrol (CID 57179609) is 2,2-bis(hydroxymethyl)nonane-1,4,5,9-tetrol.
What is the SMILES notation for 2,2-bis(hydroxymethyl)nonane-1,4,5,9-tetrol?
The canonical SMILES for 2,2-bis(hydroxymethyl)nonane-1,4,5,9-tetrol is OCCCCC(O)C(O)CC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)nonane-1,4,5,9-tetrol?
The InChIKey is NVSIFGNDBBZXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O6/c12-4-2-1-3-9(16)10(17)5-11(6-13,7-14)8-15/h9-10,12-17H,1-8H2.
What are the key properties of 2,2-bis(hydroxymethyl)nonane-1,4,5,9-tetrol?
2,2-bis(hydroxymethyl)nonane-1,4,5,9-tetrol has a molecular weight of 252.31 g/mol, XLogP of -1.78, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)nonane-1,4,5,9-tetrol is sourced from PubChem (CID 57179609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).