(3-ethoxy-3-methylpentyl) hydrogen carbonate

C9H18O4 — CID 161219559

IUPAC(3-ethoxy-3-methylpentyl) hydrogen carbonate
SMILESCCOC(C)(CC)CCOC(=O)O
InChIInChI=1S/C9H18O4/c1-4-9(3,13-5-2)6-7-12-8(10)11/h4-7H2,1-3H3,(H,10,11)
InChIKeyUXIDDXQOFAEBQM-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.28
Rot. Bonds6

About (3-ethoxy-3-methylpentyl) hydrogen carbonate

(3-ethoxy-3-methylpentyl) hydrogen carbonate (PubChem CID 161219559) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is (3-ethoxy-3-methylpentyl) hydrogen carbonate.

Molecular Properties

Compound Name(3-ethoxy-3-methylpentyl) hydrogen carbonate
PubChem CID161219559
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name(3-ethoxy-3-methylpentyl) hydrogen carbonate
SMILESCCOC(C)(CC)CCOC(=O)O
InChIInChI=1S/C9H18O4/c1-4-9(3,13-5-2)6-7-12-8(10)11/h4-7H2,1-3H3,(H,10,11)
InChIKeyUXIDDXQOFAEBQM-UHFFFAOYSA-N
XLogP2.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-ethoxy-3-methylpentoxy)-3-methylpentan-1-ol
CID 155151234
4-(2-amino-2-methylpropoxy)-4-methylhexanoic acid
CID 88969016
2-hydroperoxy-2-methylpropane;propyl hydrogen carbonate
CID 159910135
(4-ethoxy-4-methoxy-4-propoxybutyl) hydrogen carbonate
CID 151373668
calcium;butyl hydrogen carbonate;hydride
CID 173385932
6,6-dimethylheptyl hydrogen carbonate
CID 129150337
ethyl hydrogen carbonate;sulfane
CID 174718172
CID 131876272
CID 131876272
butyl hydrogen carbonate
CID 157271096
acetic acid;1,1,1-triethoxyethane
CID 90101940
ethyl 4,4-diethoxypentanoate
CID 523027
butyl hydrogen carbonate;2-hydroperoxy-2-methylpropane
CID 174791843

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-3-methylpentyl) hydrogen carbonate?
The IUPAC name of (3-ethoxy-3-methylpentyl) hydrogen carbonate (CID 161219559) is (3-ethoxy-3-methylpentyl) hydrogen carbonate.
What is the SMILES notation for (3-ethoxy-3-methylpentyl) hydrogen carbonate?
The canonical SMILES for (3-ethoxy-3-methylpentyl) hydrogen carbonate is CCOC(C)(CC)CCOC(=O)O.
What is the InChIKey of (3-ethoxy-3-methylpentyl) hydrogen carbonate?
The InChIKey is UXIDDXQOFAEBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-4-9(3,13-5-2)6-7-12-8(10)11/h4-7H2,1-3H3,(H,10,11).
What are the key properties of (3-ethoxy-3-methylpentyl) hydrogen carbonate?
(3-ethoxy-3-methylpentyl) hydrogen carbonate has a molecular weight of 190.24 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-3-methylpentyl) hydrogen carbonate is sourced from PubChem (CID 161219559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).