2-[6-[(4-hydroxycyclohexyl)amino]hexyl]-2-methylpropanedioic acid

C16H29NO5 — CID 175979659

IUPAC2-[6-[(4-hydroxycyclohexyl)amino]hexyl]-2-methylpropanedioic acid
SMILESCC(CCCCCCNC1CCC(O)CC1)(C(=O)O)C(=O)O
InChIInChI=1S/C16H29NO5/c1-16(14(19)20,15(21)22)10-4-2-3-5-11-17-12-6-8-13(18)9-7-12/h12-13,17-18H,2-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyJIUHLKKQHFJWHA-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.01
Rot. Bonds10

About 2-[6-[(4-hydroxycyclohexyl)amino]hexyl]-2-methylpropanedioic acid

2-[6-[(4-hydroxycyclohexyl)amino]hexyl]-2-methylpropanedioic acid (PubChem CID 175979659) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is 2-[6-[(4-hydroxycyclohexyl)amino]hexyl]-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-[6-[(4-hydroxycyclohexyl)amino]hexyl]-2-methylpropanedioic acid
PubChem CID175979659
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Name2-[6-[(4-hydroxycyclohexyl)amino]hexyl]-2-methylpropanedioic acid
SMILESCC(CCCCCCNC1CCC(O)CC1)(C(=O)O)C(=O)O
InChIInChI=1S/C16H29NO5/c1-16(14(19)20,15(21)22)10-4-2-3-5-11-17-12-6-8-13(18)9-7-12/h12-13,17-18H,2-11H2,1H3,(H,19,20)(H,21,22)
InChIKeyJIUHLKKQHFJWHA-UHFFFAOYSA-N
XLogP2.01
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[6-[(4-hydroxycyclohexyl)amino]hexyl]-2-methylpropanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-hydroxycyclohexyl)amino]hexyl]-2-methylpropanedioic acid?
The IUPAC name of 2-[6-[(4-hydroxycyclohexyl)amino]hexyl]-2-methylpropanedioic acid (CID 175979659) is 2-[6-[(4-hydroxycyclohexyl)amino]hexyl]-2-methylpropanedioic acid.
What is the SMILES notation for 2-[6-[(4-hydroxycyclohexyl)amino]hexyl]-2-methylpropanedioic acid?
The canonical SMILES for 2-[6-[(4-hydroxycyclohexyl)amino]hexyl]-2-methylpropanedioic acid is CC(CCCCCCNC1CCC(O)CC1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[6-[(4-hydroxycyclohexyl)amino]hexyl]-2-methylpropanedioic acid?
The InChIKey is JIUHLKKQHFJWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO5/c1-16(14(19)20,15(21)22)10-4-2-3-5-11-17-12-6-8-13(18)9-7-12/h12-13,17-18H,2-11H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[6-[(4-hydroxycyclohexyl)amino]hexyl]-2-methylpropanedioic acid?
2-[6-[(4-hydroxycyclohexyl)amino]hexyl]-2-methylpropanedioic acid has a molecular weight of 315.41 g/mol, XLogP of 2.01, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-hydroxycyclohexyl)amino]hexyl]-2-methylpropanedioic acid is sourced from PubChem (CID 175979659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).