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

C17H31NO5 — CID 175979662

IUPAC2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioic acid
SMILESCC(CCCCCCNC1CCC(CO)CC1)(C(=O)O)C(=O)O
InChIInChI=1S/C17H31NO5/c1-17(15(20)21,16(22)23)10-4-2-3-5-11-18-14-8-6-13(12-19)7-9-14/h13-14,18-19H,2-12H2,1H3,(H,20,21)(H,22,23)
InChIKeyWUJHZDURNSIQJI-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.25
Rot. Bonds11

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

2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioic acid (PubChem CID 175979662) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioic acid
PubChem CID175979662
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Name2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioic acid
SMILESCC(CCCCCCNC1CCC(CO)CC1)(C(=O)O)C(=O)O
InChIInChI=1S/C17H31NO5/c1-17(15(20)21,16(22)23)10-4-2-3-5-11-18-14-8-6-13(12-19)7-9-14/h13-14,18-19H,2-12H2,1H3,(H,20,21)(H,22,23)
InChIKeyWUJHZDURNSIQJI-UHFFFAOYSA-N
XLogP2.25
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.25
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioic acid?
The IUPAC name of 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioic acid (CID 175979662) is 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioic acid.
What is the SMILES notation for 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioic acid?
The canonical SMILES for 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioic acid is CC(CCCCCCNC1CCC(CO)CC1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioic acid?
The InChIKey is WUJHZDURNSIQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5/c1-17(15(20)21,16(22)23)10-4-2-3-5-11-18-14-8-6-13(12-19)7-9-14/h13-14,18-19H,2-12H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioic acid?
2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioic acid has a molecular weight of 329.44 g/mol, XLogP of 2.25, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(hydroxymethyl)cyclohexyl]amino]hexyl]-2-methylpropanedioic acid is sourced from PubChem (CID 175979662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).