1-(2-ethoxybutoxy)hexan-2-yl hydrogen carbonate

C13H26O5 — CID 87842945

IUPAC1-(2-ethoxybutoxy)hexan-2-yl hydrogen carbonate
SMILESCCCCC(COCC(CC)OCC)OC(=O)O
InChIInChI=1S/C13H26O5/c1-4-7-8-12(18-13(14)15)10-16-9-11(5-2)17-6-3/h11-12H,4-10H2,1-3H3,(H,14,15)
InChIKeyJXDIOHXTMYFDJE-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.07
Rot. Bonds11

About 1-(2-ethoxybutoxy)hexan-2-yl hydrogen carbonate

1-(2-ethoxybutoxy)hexan-2-yl hydrogen carbonate (PubChem CID 87842945) has the molecular formula C13H26O5 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(2-ethoxybutoxy)hexan-2-yl hydrogen carbonate.

Molecular Properties

Compound Name1-(2-ethoxybutoxy)hexan-2-yl hydrogen carbonate
PubChem CID87842945
Molecular FormulaC13H26O5
Molecular Weight262.35 g/mol
Exact Mass262.18
IUPAC Name1-(2-ethoxybutoxy)hexan-2-yl hydrogen carbonate
SMILESCCCCC(COCC(CC)OCC)OC(=O)O
InChIInChI=1S/C13H26O5/c1-4-7-8-12(18-13(14)15)10-16-9-11(5-2)17-6-3/h11-12H,4-10H2,1-3H3,(H,14,15)
InChIKeyJXDIOHXTMYFDJE-UHFFFAOYSA-N
XLogP3.07
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-ethoxybutoxy)hexan-2-yl hydrogen carbonate with MolForge

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

Launch Full Analysis

Related Compounds

1-ethoxyhexan-2-yl hydrogen carbonate
CID 139923308
1-ethoxydecan-2-yl hydrogen carbonate
CID 139923221
henicosan-3-yl hydrogen carbonate
CID 87300438
1-ethoxypentan-2-yl hydrogen carbonate
CID 139923305
hexacosan-8-yl hydrogen carbonate
CID 87300461
heptadecan-9-yl hydrogen carbonate
CID 18183422
heptacosan-14-yl hydrogen carbonate
CID 87148310
icosan-10-yl hydrogen carbonate
CID 151448549
tricosan-7-yl hydrogen carbonate
CID 87300503
2-ethoxyoctyl hydrogen carbonate
CID 139923121
5-ethoxynonane
CID 91187482
diheptan-3-yl carbonate
CID 87131933

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxybutoxy)hexan-2-yl hydrogen carbonate?
The IUPAC name of 1-(2-ethoxybutoxy)hexan-2-yl hydrogen carbonate (CID 87842945) is 1-(2-ethoxybutoxy)hexan-2-yl hydrogen carbonate.
What is the SMILES notation for 1-(2-ethoxybutoxy)hexan-2-yl hydrogen carbonate?
The canonical SMILES for 1-(2-ethoxybutoxy)hexan-2-yl hydrogen carbonate is CCCCC(COCC(CC)OCC)OC(=O)O.
What is the InChIKey of 1-(2-ethoxybutoxy)hexan-2-yl hydrogen carbonate?
The InChIKey is JXDIOHXTMYFDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O5/c1-4-7-8-12(18-13(14)15)10-16-9-11(5-2)17-6-3/h11-12H,4-10H2,1-3H3,(H,14,15).
What are the key properties of 1-(2-ethoxybutoxy)hexan-2-yl hydrogen carbonate?
1-(2-ethoxybutoxy)hexan-2-yl hydrogen carbonate has a molecular weight of 262.35 g/mol, XLogP of 3.07, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxybutoxy)hexan-2-yl hydrogen carbonate is sourced from PubChem (CID 87842945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).