hexane-1,2,3,4,5,6-hexol;pyridine-3-carboxylic acid

C12H19NO8 — CID 174699065

IUPAChexane-1,2,3,4,5,6-hexol;pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H5NO2.C6H14O6/c8-6(9)5-2-1-3-7-4-5;7-1-3(9)5(11)6(12)4(10)2-8/h1-4H,(H,8,9);3-12H,1-2H2
InChIKeyBFNNCLZXEMLVPK-UHFFFAOYSA-N
MW305.28 g/mol
LogP-2.81
Rot. Bonds6

About hexane-1,2,3,4,5,6-hexol;pyridine-3-carboxylic acid

hexane-1,2,3,4,5,6-hexol;pyridine-3-carboxylic acid (PubChem CID 174699065) has the molecular formula C12H19NO8 and a molecular weight of 305.28 g/mol. Its IUPAC name is hexane-1,2,3,4,5,6-hexol;pyridine-3-carboxylic acid.

Molecular Properties

Compound Namehexane-1,2,3,4,5,6-hexol;pyridine-3-carboxylic acid
PubChem CID174699065
Molecular FormulaC12H19NO8
Molecular Weight305.28 g/mol
Exact Mass305.11
IUPAC Namehexane-1,2,3,4,5,6-hexol;pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H5NO2.C6H14O6/c8-6(9)5-2-1-3-7-4-5;7-1-3(9)5(11)6(12)4(10)2-8/h1-4H,(H,8,9);3-12H,1-2H2
InChIKeyBFNNCLZXEMLVPK-UHFFFAOYSA-N
XLogP-2.81
TPSA171.57 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.28
LogP ≤ 5-2.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of hexane-1,2,3,4,5,6-hexol;pyridine-3-carboxylic acid?
The IUPAC name of hexane-1,2,3,4,5,6-hexol;pyridine-3-carboxylic acid (CID 174699065) is hexane-1,2,3,4,5,6-hexol;pyridine-3-carboxylic acid.
What is the SMILES notation for hexane-1,2,3,4,5,6-hexol;pyridine-3-carboxylic acid?
The canonical SMILES for hexane-1,2,3,4,5,6-hexol;pyridine-3-carboxylic acid is O=C(O)c1cccnc1.OCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of hexane-1,2,3,4,5,6-hexol;pyridine-3-carboxylic acid?
The InChIKey is BFNNCLZXEMLVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.C6H14O6/c8-6(9)5-2-1-3-7-4-5;7-1-3(9)5(11)6(12)4(10)2-8/h1-4H,(H,8,9);3-12H,1-2H2.
What are the key properties of hexane-1,2,3,4,5,6-hexol;pyridine-3-carboxylic acid?
hexane-1,2,3,4,5,6-hexol;pyridine-3-carboxylic acid has a molecular weight of 305.28 g/mol, XLogP of -2.81, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,2,3,4,5,6-hexol;pyridine-3-carboxylic acid is sourced from PubChem (CID 174699065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).