3-hydroxy-12-(5-hydroxy-6-methylpiperidin-2-yl)dodecanoic acid

C18H35NO4 — CID 85296395

IUPAC3-hydroxy-12-(5-hydroxy-6-methylpiperidin-2-yl)dodecanoic acid
SMILESCC1NC(CCCCCCCCCC(O)CC(=O)O)CCC1O
InChIInChI=1S/C18H35NO4/c1-14-17(21)12-11-15(19-14)9-7-5-3-2-4-6-8-10-16(20)13-18(22)23/h14-17,19-21H,2-13H2,1H3,(H,22,23)
InChIKeyOPRYWCSVGFCHJA-UHFFFAOYSA-N
MW329.48 g/mol
LogP2.83
Rot. Bonds12

About 3-hydroxy-12-(5-hydroxy-6-methylpiperidin-2-yl)dodecanoic acid

3-hydroxy-12-(5-hydroxy-6-methylpiperidin-2-yl)dodecanoic acid (PubChem CID 85296395) has the molecular formula C18H35NO4 and a molecular weight of 329.48 g/mol. Its IUPAC name is 3-hydroxy-12-(5-hydroxy-6-methylpiperidin-2-yl)dodecanoic acid.

Molecular Properties

Compound Name3-hydroxy-12-(5-hydroxy-6-methylpiperidin-2-yl)dodecanoic acid
PubChem CID85296395
Molecular FormulaC18H35NO4
Molecular Weight329.48 g/mol
Exact Mass329.26
IUPAC Name3-hydroxy-12-(5-hydroxy-6-methylpiperidin-2-yl)dodecanoic acid
SMILESCC1NC(CCCCCCCCCC(O)CC(=O)O)CCC1O
InChIInChI=1S/C18H35NO4/c1-14-17(21)12-11-15(19-14)9-7-5-3-2-4-6-8-10-16(20)13-18(22)23/h14-17,19-21H,2-13H2,1H3,(H,22,23)
InChIKeyOPRYWCSVGFCHJA-UHFFFAOYSA-N
XLogP2.83
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

12-((2S,5R,6R)-5-Hydroxy-6-methyl-2-piperidinyl)-2-dodecanone
CID 193405
Spectaline
CID 10404073
(-)-Spectaline
CID 10019240
Cassin
CID 575174
(3R)-3-hydroxy-12-[(2R,5S,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid
CID 11078006
14-(5-Hydroxy-6-methyl-2-piperidinyl)-2-tetradecanone
CID 14312868
14-[(2R,5R,6R)-5-hydroxy-6-methylpiperidin-2-yl]tetradecan-2-one
CID 11381787
14-[(2S,5R,6R)-5-hydroxy-6-(hydroxymethyl)piperidin-2-yl]tetradecan-2-one
CID 11393691
Prosafrinine
CID 42608373
(3R)-3-hydroxy-12-[(2R,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]dodecanoic acid
CID 10871219
(3R)-3-hydroxy-12-[(2S,5S)-5-[(1S)-1-hydroxyethyl]pyrrolidin-2-yl]dodecanoic acid
CID 11023984
(+)-Prosopinine
CID 442654

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-12-(5-hydroxy-6-methylpiperidin-2-yl)dodecanoic acid?
The IUPAC name of 3-hydroxy-12-(5-hydroxy-6-methylpiperidin-2-yl)dodecanoic acid (CID 85296395) is 3-hydroxy-12-(5-hydroxy-6-methylpiperidin-2-yl)dodecanoic acid.
What is the SMILES notation for 3-hydroxy-12-(5-hydroxy-6-methylpiperidin-2-yl)dodecanoic acid?
The canonical SMILES for 3-hydroxy-12-(5-hydroxy-6-methylpiperidin-2-yl)dodecanoic acid is CC1NC(CCCCCCCCCC(O)CC(=O)O)CCC1O.
What is the InChIKey of 3-hydroxy-12-(5-hydroxy-6-methylpiperidin-2-yl)dodecanoic acid?
The InChIKey is OPRYWCSVGFCHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO4/c1-14-17(21)12-11-15(19-14)9-7-5-3-2-4-6-8-10-16(20)13-18(22)23/h14-17,19-21H,2-13H2,1H3,(H,22,23).
What are the key properties of 3-hydroxy-12-(5-hydroxy-6-methylpiperidin-2-yl)dodecanoic acid?
3-hydroxy-12-(5-hydroxy-6-methylpiperidin-2-yl)dodecanoic acid has a molecular weight of 329.48 g/mol, XLogP of 2.83, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-12-(5-hydroxy-6-methylpiperidin-2-yl)dodecanoic acid is sourced from PubChem (CID 85296395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).