3-nonyl-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid

C19H34O4 — CID 14388265

IUPAC3-nonyl-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid
SMILESCCCCCCCCCC1COC2(CCC(C(=O)O)CC2)OC1
InChIInChI=1S/C19H34O4/c1-2-3-4-5-6-7-8-9-16-14-22-19(23-15-16)12-10-17(11-13-19)18(20)21/h16-17H,2-15H2,1H3,(H,20,21)
InChIKeyCCOLOUQDTJSMSE-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.76
Rot. Bonds9

About 3-nonyl-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid

3-nonyl-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid (PubChem CID 14388265) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 3-nonyl-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid.

Molecular Properties

Compound Name3-nonyl-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid
PubChem CID14388265
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name3-nonyl-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid
SMILESCCCCCCCCCC1COC2(CCC(C(=O)O)CC2)OC1
InChIInChI=1S/C19H34O4/c1-2-3-4-5-6-7-8-9-16-14-22-19(23-15-16)12-10-17(11-13-19)18(20)21/h16-17H,2-15H2,1H3,(H,20,21)
InChIKeyCCOLOUQDTJSMSE-UHFFFAOYSA-N
XLogP4.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-nonyl-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid?
The IUPAC name of 3-nonyl-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid (CID 14388265) is 3-nonyl-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid.
What is the SMILES notation for 3-nonyl-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid?
The canonical SMILES for 3-nonyl-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid is CCCCCCCCCC1COC2(CCC(C(=O)O)CC2)OC1.
What is the InChIKey of 3-nonyl-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid?
The InChIKey is CCOLOUQDTJSMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-2-3-4-5-6-7-8-9-16-14-22-19(23-15-16)12-10-17(11-13-19)18(20)21/h16-17H,2-15H2,1H3,(H,20,21).
What are the key properties of 3-nonyl-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid?
3-nonyl-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid has a molecular weight of 326.48 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nonyl-1,5-dioxaspiro[5.5]undecane-9-carboxylic acid is sourced from PubChem (CID 14388265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).