2-(2-methylpiperidin-4-yl)decanedioic acid;2,6,6-trimethyloctan-1-ol

C27H53NO5 — CID 174622015

IUPAC2-(2-methylpiperidin-4-yl)decanedioic acid;2,6,6-trimethyloctan-1-ol
SMILESCC1CC(C(CCCCCCCC(=O)O)C(=O)O)CCN1.CCC(C)(C)CCCC(C)CO
InChIInChI=1S/C16H29NO4.C11H24O/c1-12-11-13(9-10-17-12)14(16(20)21)7-5-3-2-4-6-8-15(18)19;1-5-11(3,4)8-6-7-10(2)9-12/h12-14,17H,2-11H2,1H3,(H,18,19)(H,20,21);10,12H,5-9H2,1-4H3
InChIKeyWZEIFYLUEPFFCZ-UHFFFAOYSA-N
MW471.72 g/mol
LogP6.11
Rot. Bonds16

About 2-(2-methylpiperidin-4-yl)decanedioic acid;2,6,6-trimethyloctan-1-ol

2-(2-methylpiperidin-4-yl)decanedioic acid;2,6,6-trimethyloctan-1-ol (PubChem CID 174622015) has the molecular formula C27H53NO5 and a molecular weight of 471.72 g/mol. Its IUPAC name is 2-(2-methylpiperidin-4-yl)decanedioic acid;2,6,6-trimethyloctan-1-ol.

Molecular Properties

Compound Name2-(2-methylpiperidin-4-yl)decanedioic acid;2,6,6-trimethyloctan-1-ol
PubChem CID174622015
Molecular FormulaC27H53NO5
Molecular Weight471.72 g/mol
Exact Mass471.39
IUPAC Name2-(2-methylpiperidin-4-yl)decanedioic acid;2,6,6-trimethyloctan-1-ol
SMILESCC1CC(C(CCCCCCCC(=O)O)C(=O)O)CCN1.CCC(C)(C)CCCC(C)CO
InChIInChI=1S/C16H29NO4.C11H24O/c1-12-11-13(9-10-17-12)14(16(20)21)7-5-3-2-4-6-8-15(18)19;1-5-11(3,4)8-6-7-10(2)9-12/h12-14,17H,2-11H2,1H3,(H,18,19)(H,20,21);10,12H,5-9H2,1-4H3
InChIKeyWZEIFYLUEPFFCZ-UHFFFAOYSA-N
XLogP6.11
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.72
LogP ≤ 56.11
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpiperidin-4-yl)decanedioic acid;2,6,6-trimethyloctan-1-ol?
The IUPAC name of 2-(2-methylpiperidin-4-yl)decanedioic acid;2,6,6-trimethyloctan-1-ol (CID 174622015) is 2-(2-methylpiperidin-4-yl)decanedioic acid;2,6,6-trimethyloctan-1-ol.
What is the SMILES notation for 2-(2-methylpiperidin-4-yl)decanedioic acid;2,6,6-trimethyloctan-1-ol?
The canonical SMILES for 2-(2-methylpiperidin-4-yl)decanedioic acid;2,6,6-trimethyloctan-1-ol is CC1CC(C(CCCCCCCC(=O)O)C(=O)O)CCN1.CCC(C)(C)CCCC(C)CO.
What is the InChIKey of 2-(2-methylpiperidin-4-yl)decanedioic acid;2,6,6-trimethyloctan-1-ol?
The InChIKey is WZEIFYLUEPFFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4.C11H24O/c1-12-11-13(9-10-17-12)14(16(20)21)7-5-3-2-4-6-8-15(18)19;1-5-11(3,4)8-6-7-10(2)9-12/h12-14,17H,2-11H2,1H3,(H,18,19)(H,20,21);10,12H,5-9H2,1-4H3.
What are the key properties of 2-(2-methylpiperidin-4-yl)decanedioic acid;2,6,6-trimethyloctan-1-ol?
2-(2-methylpiperidin-4-yl)decanedioic acid;2,6,6-trimethyloctan-1-ol has a molecular weight of 471.72 g/mol, XLogP of 6.11, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpiperidin-4-yl)decanedioic acid;2,6,6-trimethyloctan-1-ol is sourced from PubChem (CID 174622015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).