2-ethylhexyl hydrogen carbonate

C9H18O3 — CID 18792612

IUPAC2-ethylhexyl hydrogen carbonate
SMILESCCCCC(CC)COC(=O)O
InChIInChI=1S/C9H18O3/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyLXUJDFITFWBMQT-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.90
Rot. Bonds6

About 2-ethylhexyl hydrogen carbonate

2-ethylhexyl hydrogen carbonate (PubChem CID 18792612) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-ethylhexyl hydrogen carbonate.

Molecular Properties

Compound Name2-ethylhexyl hydrogen carbonate
PubChem CID18792612
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name2-ethylhexyl hydrogen carbonate
SMILESCCCCC(CC)COC(=O)O
InChIInChI=1S/C9H18O3/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyLXUJDFITFWBMQT-UHFFFAOYSA-N
XLogP2.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl hydrogen carbonate?
The IUPAC name of 2-ethylhexyl hydrogen carbonate (CID 18792612) is 2-ethylhexyl hydrogen carbonate.
What is the SMILES notation for 2-ethylhexyl hydrogen carbonate?
The canonical SMILES for 2-ethylhexyl hydrogen carbonate is CCCCC(CC)COC(=O)O.
What is the InChIKey of 2-ethylhexyl hydrogen carbonate?
The InChIKey is LXUJDFITFWBMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-3-5-6-8(4-2)7-12-9(10)11/h8H,3-7H2,1-2H3,(H,10,11).
What are the key properties of 2-ethylhexyl hydrogen carbonate?
2-ethylhexyl hydrogen carbonate has a molecular weight of 174.24 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl hydrogen carbonate is sourced from PubChem (CID 18792612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).