2,6,8-trimethylnonan-4-yl hydrogen carbonate

C13H26O3 — CID 57241983

IUPAC2,6,8-trimethylnonan-4-yl hydrogen carbonate
SMILESCC(C)CC(C)CC(CC(C)C)OC(=O)O
InChIInChI=1S/C13H26O3/c1-9(2)6-11(5)8-12(7-10(3)4)16-13(14)15/h9-12H,6-8H2,1-5H3,(H,14,15)
InChIKeyTVTVGHLVIJPBAV-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.17
Rot. Bonds7

About 2,6,8-trimethylnonan-4-yl hydrogen carbonate

2,6,8-trimethylnonan-4-yl hydrogen carbonate (PubChem CID 57241983) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 2,6,8-trimethylnonan-4-yl hydrogen carbonate.

Molecular Properties

Compound Name2,6,8-trimethylnonan-4-yl hydrogen carbonate
PubChem CID57241983
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name2,6,8-trimethylnonan-4-yl hydrogen carbonate
SMILESCC(C)CC(C)CC(CC(C)C)OC(=O)O
InChIInChI=1S/C13H26O3/c1-9(2)6-11(5)8-12(7-10(3)4)16-13(14)15/h9-12H,6-8H2,1-5H3,(H,14,15)
InChIKeyTVTVGHLVIJPBAV-UHFFFAOYSA-N
XLogP4.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6,8-trimethylnonan-4-yl hydrogen carbonate?
The IUPAC name of 2,6,8-trimethylnonan-4-yl hydrogen carbonate (CID 57241983) is 2,6,8-trimethylnonan-4-yl hydrogen carbonate.
What is the SMILES notation for 2,6,8-trimethylnonan-4-yl hydrogen carbonate?
The canonical SMILES for 2,6,8-trimethylnonan-4-yl hydrogen carbonate is CC(C)CC(C)CC(CC(C)C)OC(=O)O.
What is the InChIKey of 2,6,8-trimethylnonan-4-yl hydrogen carbonate?
The InChIKey is TVTVGHLVIJPBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-9(2)6-11(5)8-12(7-10(3)4)16-13(14)15/h9-12H,6-8H2,1-5H3,(H,14,15).
What are the key properties of 2,6,8-trimethylnonan-4-yl hydrogen carbonate?
2,6,8-trimethylnonan-4-yl hydrogen carbonate has a molecular weight of 230.35 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,8-trimethylnonan-4-yl hydrogen carbonate is sourced from PubChem (CID 57241983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).