3-(2-methoxybutoxy)nonyl hydrogen carbonate

C15H30O5 — CID 87841171

IUPAC3-(2-methoxybutoxy)nonyl hydrogen carbonate
SMILESCCCCCCC(CCOC(=O)O)OCC(CC)OC
InChIInChI=1S/C15H30O5/c1-4-6-7-8-9-14(10-11-19-15(16)17)20-12-13(5-2)18-3/h13-14H,4-12H2,1-3H3,(H,16,17)
InChIKeyINEABHAREJFLED-UHFFFAOYSA-N
MW290.40 g/mol
LogP3.85
Rot. Bonds13

About 3-(2-methoxybutoxy)nonyl hydrogen carbonate

3-(2-methoxybutoxy)nonyl hydrogen carbonate (PubChem CID 87841171) has the molecular formula C15H30O5 and a molecular weight of 290.40 g/mol. Its IUPAC name is 3-(2-methoxybutoxy)nonyl hydrogen carbonate.

Molecular Properties

Compound Name3-(2-methoxybutoxy)nonyl hydrogen carbonate
PubChem CID87841171
Molecular FormulaC15H30O5
Molecular Weight290.40 g/mol
Exact Mass290.21
IUPAC Name3-(2-methoxybutoxy)nonyl hydrogen carbonate
SMILESCCCCCCC(CCOC(=O)O)OCC(CC)OC
InChIInChI=1S/C15H30O5/c1-4-6-7-8-9-14(10-11-19-15(16)17)20-12-13(5-2)18-3/h13-14H,4-12H2,1-3H3,(H,16,17)
InChIKeyINEABHAREJFLED-UHFFFAOYSA-N
XLogP3.85
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxyoctyl hydrogen carbonate
CID 139923205
[4-ethoxy-2-(2-methoxybutoxy)butyl] hydrogen carbonate
CID 139923093
2-[2-[2-[1-(1-carboxynonoxy)decan-2-yloxy]ethoxy]decoxy]decanoic acid
CID 10010065
2-ethoxyoctyl hydrogen carbonate
CID 139923121
henicosan-3-yl hydrogen carbonate
CID 87300438
3-ethoxypentyl hydrogen carbonate
CID 139923320
2-(2-ethoxyethoxy)heptyl hydrogen carbonate
CID 139923312
12-carboxyoxydodecan-3-yl hydrogen carbonate
CID 87854832
4-methoxydodecanoic acid
CID 141170784
13-methoxyhenicosanoic acid
CID 15389271
3-methoxynonanoic acid
CID 139673009
2-(2-methoxyhexadecyl)icosanoic acid
CID 70192088

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxybutoxy)nonyl hydrogen carbonate?
The IUPAC name of 3-(2-methoxybutoxy)nonyl hydrogen carbonate (CID 87841171) is 3-(2-methoxybutoxy)nonyl hydrogen carbonate.
What is the SMILES notation for 3-(2-methoxybutoxy)nonyl hydrogen carbonate?
The canonical SMILES for 3-(2-methoxybutoxy)nonyl hydrogen carbonate is CCCCCCC(CCOC(=O)O)OCC(CC)OC.
What is the InChIKey of 3-(2-methoxybutoxy)nonyl hydrogen carbonate?
The InChIKey is INEABHAREJFLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O5/c1-4-6-7-8-9-14(10-11-19-15(16)17)20-12-13(5-2)18-3/h13-14H,4-12H2,1-3H3,(H,16,17).
What are the key properties of 3-(2-methoxybutoxy)nonyl hydrogen carbonate?
3-(2-methoxybutoxy)nonyl hydrogen carbonate has a molecular weight of 290.40 g/mol, XLogP of 3.85, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxybutoxy)nonyl hydrogen carbonate is sourced from PubChem (CID 87841171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).