12-(5-hydroxy-6-methyl-2-pyridinyl)dodecane-1,6-diol

C18H31NO3 — CID 57382622

IUPAC12-(5-hydroxy-6-methyl-2-pyridinyl)dodecane-1,6-diol
SMILESCc1nc(CCCCCCC(O)CCCCCO)ccc1O
InChIInChI=1S/C18H31NO3/c1-15-18(22)13-12-16(19-15)9-5-2-3-6-10-17(21)11-7-4-8-14-20/h12-13,17,20-22H,2-11,14H2,1H3
InChIKeyNVCDYIVRRNILOL-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.50
Rot. Bonds12

About 12-(5-hydroxy-6-methyl-2-pyridinyl)dodecane-1,6-diol

12-(5-hydroxy-6-methyl-2-pyridinyl)dodecane-1,6-diol (PubChem CID 57382622) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 12-(5-hydroxy-6-methyl-2-pyridinyl)dodecane-1,6-diol.

Molecular Properties

Compound Name12-(5-hydroxy-6-methyl-2-pyridinyl)dodecane-1,6-diol
PubChem CID57382622
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name12-(5-hydroxy-6-methyl-2-pyridinyl)dodecane-1,6-diol
SMILESCc1nc(CCCCCCC(O)CCCCCO)ccc1O
InChIInChI=1S/C18H31NO3/c1-15-18(22)13-12-16(19-15)9-5-2-3-6-10-17(21)11-7-4-8-14-20/h12-13,17,20-22H,2-11,14H2,1H3
InChIKeyNVCDYIVRRNILOL-UHFFFAOYSA-N
XLogP3.50
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Pirbuterol
CID 4845
Pirbuterol Acetate
CID 171674
6-Methyl-2-ethyl-3-hydroxypyridine
CID 114681
2,6-Dimethyl-3-pyridinol
CID 70732
3-Hydroxy-2-hydroxymethyl-6-methylpyridine
CID 135128
Mexidol
CID 122298
3-Hydroxypyridine-2-methanol
CID 84169
Pirbuterol monohydrochloride
CID 3061720
6-Methyl-2-pyridylmethanol
CID 70736
5-Hydroxy-2-hydroxymethylpyridine
CID 419490
Pirbuterol Hydrochloride
CID 68658
2,6-Pyridinedimethanol
CID 70957

Frequently Asked Questions

What is the IUPAC name of 12-(5-hydroxy-6-methyl-2-pyridinyl)dodecane-1,6-diol?
The IUPAC name of 12-(5-hydroxy-6-methyl-2-pyridinyl)dodecane-1,6-diol (CID 57382622) is 12-(5-hydroxy-6-methyl-2-pyridinyl)dodecane-1,6-diol.
What is the SMILES notation for 12-(5-hydroxy-6-methyl-2-pyridinyl)dodecane-1,6-diol?
The canonical SMILES for 12-(5-hydroxy-6-methyl-2-pyridinyl)dodecane-1,6-diol is Cc1nc(CCCCCCC(O)CCCCCO)ccc1O.
What is the InChIKey of 12-(5-hydroxy-6-methyl-2-pyridinyl)dodecane-1,6-diol?
The InChIKey is NVCDYIVRRNILOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-15-18(22)13-12-16(19-15)9-5-2-3-6-10-17(21)11-7-4-8-14-20/h12-13,17,20-22H,2-11,14H2,1H3.
What are the key properties of 12-(5-hydroxy-6-methyl-2-pyridinyl)dodecane-1,6-diol?
12-(5-hydroxy-6-methyl-2-pyridinyl)dodecane-1,6-diol has a molecular weight of 309.45 g/mol, XLogP of 3.50, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(5-hydroxy-6-methyl-2-pyridinyl)dodecane-1,6-diol is sourced from PubChem (CID 57382622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).