(2-methyl-5-oxoheptan-4-yl) hydrogen carbonate

C9H16O4 — CID 22461527

IUPAC(2-methyl-5-oxoheptan-4-yl) hydrogen carbonate
SMILESCCC(=O)C(CC(C)C)OC(=O)O
InChIInChI=1S/C9H16O4/c1-4-7(10)8(5-6(2)3)13-9(11)12/h6,8H,4-5H2,1-3H3,(H,11,12)
InChIKeyGIKSJTXNWBGKPB-UHFFFAOYSA-N
MW188.22 g/mol
LogP2.07
Rot. Bonds5

About (2-methyl-5-oxoheptan-4-yl) hydrogen carbonate

(2-methyl-5-oxoheptan-4-yl) hydrogen carbonate (PubChem CID 22461527) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (2-methyl-5-oxoheptan-4-yl) hydrogen carbonate.

Molecular Properties

Compound Name(2-methyl-5-oxoheptan-4-yl) hydrogen carbonate
PubChem CID22461527
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(2-methyl-5-oxoheptan-4-yl) hydrogen carbonate
SMILESCCC(=O)C(CC(C)C)OC(=O)O
InChIInChI=1S/C9H16O4/c1-4-7(10)8(5-6(2)3)13-9(11)12/h6,8H,4-5H2,1-3H3,(H,11,12)
InChIKeyGIKSJTXNWBGKPB-UHFFFAOYSA-N
XLogP2.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-oxoheptan-4-yl) hydrogen carbonate?
The IUPAC name of (2-methyl-5-oxoheptan-4-yl) hydrogen carbonate (CID 22461527) is (2-methyl-5-oxoheptan-4-yl) hydrogen carbonate.
What is the SMILES notation for (2-methyl-5-oxoheptan-4-yl) hydrogen carbonate?
The canonical SMILES for (2-methyl-5-oxoheptan-4-yl) hydrogen carbonate is CCC(=O)C(CC(C)C)OC(=O)O.
What is the InChIKey of (2-methyl-5-oxoheptan-4-yl) hydrogen carbonate?
The InChIKey is GIKSJTXNWBGKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-7(10)8(5-6(2)3)13-9(11)12/h6,8H,4-5H2,1-3H3,(H,11,12).
What are the key properties of (2-methyl-5-oxoheptan-4-yl) hydrogen carbonate?
(2-methyl-5-oxoheptan-4-yl) hydrogen carbonate has a molecular weight of 188.22 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-oxoheptan-4-yl) hydrogen carbonate is sourced from PubChem (CID 22461527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).