2,6-dimethylheptan-4-yl hydrogen carbonate

C10H20O3 — CID 154411359

IUPAC2,6-dimethylheptan-4-yl hydrogen carbonate
SMILESCC(C)CC(CC(C)C)OC(=O)O
InChIInChI=1S/C10H20O3/c1-7(2)5-9(6-8(3)4)13-10(11)12/h7-9H,5-6H2,1-4H3,(H,11,12)
InChIKeyUSSXFEMYGNQUOG-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.14
Rot. Bonds5

About 2,6-dimethylheptan-4-yl hydrogen carbonate

2,6-dimethylheptan-4-yl hydrogen carbonate (PubChem CID 154411359) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2,6-dimethylheptan-4-yl hydrogen carbonate.

Molecular Properties

Compound Name2,6-dimethylheptan-4-yl hydrogen carbonate
PubChem CID154411359
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name2,6-dimethylheptan-4-yl hydrogen carbonate
SMILESCC(C)CC(CC(C)C)OC(=O)O
InChIInChI=1S/C10H20O3/c1-7(2)5-9(6-8(3)4)13-10(11)12/h7-9H,5-6H2,1-4H3,(H,11,12)
InChIKeyUSSXFEMYGNQUOG-UHFFFAOYSA-N
XLogP3.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,6,8-trimethylnonan-4-yl hydrogen carbonate
CID 57241983
bis(2,6-dimethylheptan-4-yl) propanedioate
CID 174999173
4-carboxyoxypentan-2-yl hydrogen carbonate
CID 87735224
3-(2,6-dimethylheptan-4-yloxycarbonyl)but-3-enoic acid
CID 54539323
CID 89140128
CID 89140128
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
(6-hydroxy-2-methyloctan-4-yl) acetate
CID 20728902
2,6-dimethylheptan-4-yl N-[2-[bis[2-(2,6-dimethylheptan-4-yloxycarbonylamino)ethyl]amino]ethyl]carbamate
CID 54417903
bis(2,6-dimethylheptan-4-yl) 4-methylcyclohexane-1,2-dicarboxylate
CID 69474989
4-(2,6-dimethylheptan-4-yloxy)-2,6-dimethylheptane
CID 18359494
(2R)-2-acetyloxy-4-methylpentanoic acid
CID 71346795
2,6-dimethylheptan-4-yl hydrogen phosphate
CID 21117595

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptan-4-yl hydrogen carbonate?
The IUPAC name of 2,6-dimethylheptan-4-yl hydrogen carbonate (CID 154411359) is 2,6-dimethylheptan-4-yl hydrogen carbonate.
What is the SMILES notation for 2,6-dimethylheptan-4-yl hydrogen carbonate?
The canonical SMILES for 2,6-dimethylheptan-4-yl hydrogen carbonate is CC(C)CC(CC(C)C)OC(=O)O.
What is the InChIKey of 2,6-dimethylheptan-4-yl hydrogen carbonate?
The InChIKey is USSXFEMYGNQUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-7(2)5-9(6-8(3)4)13-10(11)12/h7-9H,5-6H2,1-4H3,(H,11,12).
What are the key properties of 2,6-dimethylheptan-4-yl hydrogen carbonate?
2,6-dimethylheptan-4-yl hydrogen carbonate has a molecular weight of 188.27 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptan-4-yl hydrogen carbonate is sourced from PubChem (CID 154411359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).