2-(1-hydroxycyclohexyl)butanoic acid;2-(trimethylazaniumyl)acetate

C15H29NO5 — CID 3084405

IUPAC2-(1-hydroxycyclohexyl)butanoic acid;2-(trimethylazaniumyl)acetate
SMILESCCC(C(=O)O)C1(O)CCCCC1.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C10H18O3.C5H11NO2/c1-2-8(9(11)12)10(13)6-4-3-5-7-10;1-6(2,3)4-5(7)8/h8,13H,2-7H2,1H3,(H,11,12);4H2,1-3H3
InChIKeyIZDWFXDNLQBVBJ-UHFFFAOYSA-N
MW303.40 g/mol
LogP0.23
Rot. Bonds5

About 2-(1-hydroxycyclohexyl)butanoic acid;2-(trimethylazaniumyl)acetate

2-(1-hydroxycyclohexyl)butanoic acid;2-(trimethylazaniumyl)acetate (PubChem CID 3084405) has the molecular formula C15H29NO5 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-(1-hydroxycyclohexyl)butanoic acid;2-(trimethylazaniumyl)acetate.

Molecular Properties

Compound Name2-(1-hydroxycyclohexyl)butanoic acid;2-(trimethylazaniumyl)acetate
PubChem CID3084405
Molecular FormulaC15H29NO5
Molecular Weight303.40 g/mol
Exact Mass303.20
IUPAC Name2-(1-hydroxycyclohexyl)butanoic acid;2-(trimethylazaniumyl)acetate
SMILESCCC(C(=O)O)C1(O)CCCCC1.C[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C10H18O3.C5H11NO2/c1-2-8(9(11)12)10(13)6-4-3-5-7-10;1-6(2,3)4-5(7)8/h8,13H,2-7H2,1H3,(H,11,12);4H2,1-3H3
InChIKeyIZDWFXDNLQBVBJ-UHFFFAOYSA-N
XLogP0.23
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclohexyl)butanoic acid;2-(trimethylazaniumyl)acetate?
The IUPAC name of 2-(1-hydroxycyclohexyl)butanoic acid;2-(trimethylazaniumyl)acetate (CID 3084405) is 2-(1-hydroxycyclohexyl)butanoic acid;2-(trimethylazaniumyl)acetate.
What is the SMILES notation for 2-(1-hydroxycyclohexyl)butanoic acid;2-(trimethylazaniumyl)acetate?
The canonical SMILES for 2-(1-hydroxycyclohexyl)butanoic acid;2-(trimethylazaniumyl)acetate is CCC(C(=O)O)C1(O)CCCCC1.C[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-(1-hydroxycyclohexyl)butanoic acid;2-(trimethylazaniumyl)acetate?
The InChIKey is IZDWFXDNLQBVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3.C5H11NO2/c1-2-8(9(11)12)10(13)6-4-3-5-7-10;1-6(2,3)4-5(7)8/h8,13H,2-7H2,1H3,(H,11,12);4H2,1-3H3.
What are the key properties of 2-(1-hydroxycyclohexyl)butanoic acid;2-(trimethylazaniumyl)acetate?
2-(1-hydroxycyclohexyl)butanoic acid;2-(trimethylazaniumyl)acetate has a molecular weight of 303.40 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclohexyl)butanoic acid;2-(trimethylazaniumyl)acetate is sourced from PubChem (CID 3084405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).