dodecanoic acid;(3,5,6-trimethylpyrazin-2-yl)methanol

C20H36N2O3 — CID 159147373

IUPACdodecanoic acid;(3,5,6-trimethylpyrazin-2-yl)methanol
SMILESCCCCCCCCCCCC(=O)O.Cc1nc(C)c(CO)nc1C
InChIInChI=1S/C12H24O2.C8H12N2O/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-5-6(2)10-8(4-11)7(3)9-5/h2-11H2,1H3,(H,13,14);11H,4H2,1-3H3
InChIKeyKIVUFFDULINPQR-UHFFFAOYSA-N
MW352.52 g/mol
LogP4.89
Rot. Bonds11

About dodecanoic acid;(3,5,6-trimethylpyrazin-2-yl)methanol

dodecanoic acid;(3,5,6-trimethylpyrazin-2-yl)methanol (PubChem CID 159147373) has the molecular formula C20H36N2O3 and a molecular weight of 352.52 g/mol. Its IUPAC name is dodecanoic acid;(3,5,6-trimethylpyrazin-2-yl)methanol.

Molecular Properties

Compound Namedodecanoic acid;(3,5,6-trimethylpyrazin-2-yl)methanol
PubChem CID159147373
Molecular FormulaC20H36N2O3
Molecular Weight352.52 g/mol
Exact Mass352.27
IUPAC Namedodecanoic acid;(3,5,6-trimethylpyrazin-2-yl)methanol
SMILESCCCCCCCCCCCC(=O)O.Cc1nc(C)c(CO)nc1C
InChIInChI=1S/C12H24O2.C8H12N2O/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-5-6(2)10-8(4-11)7(3)9-5/h2-11H2,1H3,(H,13,14);11H,4H2,1-3H3
InChIKeyKIVUFFDULINPQR-UHFFFAOYSA-N
XLogP4.89
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5,6-Trimethylpyrazin-2-yl)methyl hexadecanoate
CID 71725119
Hexadecanoic acid;(3,5,6-trimethylpyrazin-2-yl)methanol
CID 157510163
Octadecanoic acid;(3,5,6-trimethylpyrazin-2-yl)methanol
CID 161702875
(3,5,6-Trimethylpyrazin-2-yl)methyl octadecanoate
CID 174535979
(3,5,6-Trimethylpyrazin-2-yl)methyl dodecanoate
CID 174550377
6-Oxo-6-[(3,5,6-trimethylpyrazin-2-yl)methoxy]hexanoic acid
CID 175496787

Frequently Asked Questions

What is the IUPAC name of dodecanoic acid;(3,5,6-trimethylpyrazin-2-yl)methanol?
The IUPAC name of dodecanoic acid;(3,5,6-trimethylpyrazin-2-yl)methanol (CID 159147373) is dodecanoic acid;(3,5,6-trimethylpyrazin-2-yl)methanol.
What is the SMILES notation for dodecanoic acid;(3,5,6-trimethylpyrazin-2-yl)methanol?
The canonical SMILES for dodecanoic acid;(3,5,6-trimethylpyrazin-2-yl)methanol is CCCCCCCCCCCC(=O)O.Cc1nc(C)c(CO)nc1C.
What is the InChIKey of dodecanoic acid;(3,5,6-trimethylpyrazin-2-yl)methanol?
The InChIKey is KIVUFFDULINPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C8H12N2O/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-5-6(2)10-8(4-11)7(3)9-5/h2-11H2,1H3,(H,13,14);11H,4H2,1-3H3.
What are the key properties of dodecanoic acid;(3,5,6-trimethylpyrazin-2-yl)methanol?
dodecanoic acid;(3,5,6-trimethylpyrazin-2-yl)methanol has a molecular weight of 352.52 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoic acid;(3,5,6-trimethylpyrazin-2-yl)methanol is sourced from PubChem (CID 159147373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).