(4-ethyl-5-methylhexan-3-yl) hydrogen carbonate

C10H20O3 — CID 57108616

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

About (4-ethyl-5-methylhexan-3-yl) hydrogen carbonate

(4-ethyl-5-methylhexan-3-yl) hydrogen carbonate (PubChem CID 57108616) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is (4-ethyl-5-methylhexan-3-yl) hydrogen carbonate.

Molecular Properties

Compound Name(4-ethyl-5-methylhexan-3-yl) hydrogen carbonate
PubChem CID57108616
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name(4-ethyl-5-methylhexan-3-yl) hydrogen carbonate
SMILESCCC(OC(=O)O)C(CC)C(C)C
InChIInChI=1S/C10H20O3/c1-5-8(7(3)4)9(6-2)13-10(11)12/h7-9H,5-6H2,1-4H3,(H,11,12)
InChIKeyZSXAABQJOAEBFS-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-methylheptan-3-yl hydrogen carbonate
CID 87132104
acetylene;butan-2-yl hydrogen carbonate
CID 87851558
2,3-dibromo-4-ethyl-5-methylhexanoic acid
CID 123676893
2-methylpentan-3-yl 2-methylbutanoate
CID 118880075
(4S)-3-ethyl-2,4-dimethylhexane
CID 59911226
3-amino-4,5-diethyl-6-methylheptanoic acid
CID 11321870
ethyl 2-methylpentan-3-yl carbonate
CID 23451734
(1-hydroxy-2-methylpropyl) hydrogen carbonate
CID 141230497
4-carboxyoxypentan-2-yl hydrogen carbonate
CID 87735224
1,2-difluorobutyl hydrogen carbonate
CID 87654875
(2-butan-2-yloxy-1-phenylbutyl) hydrogen carbonate
CID 151200782
[(2R,3R)-2-bromopentan-3-yl] acetate
CID 139645708

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-5-methylhexan-3-yl) hydrogen carbonate?
The IUPAC name of (4-ethyl-5-methylhexan-3-yl) hydrogen carbonate (CID 57108616) is (4-ethyl-5-methylhexan-3-yl) hydrogen carbonate.
What is the SMILES notation for (4-ethyl-5-methylhexan-3-yl) hydrogen carbonate?
The canonical SMILES for (4-ethyl-5-methylhexan-3-yl) hydrogen carbonate is CCC(OC(=O)O)C(CC)C(C)C.
What is the InChIKey of (4-ethyl-5-methylhexan-3-yl) hydrogen carbonate?
The InChIKey is ZSXAABQJOAEBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-5-8(7(3)4)9(6-2)13-10(11)12/h7-9H,5-6H2,1-4H3,(H,11,12).
What are the key properties of (4-ethyl-5-methylhexan-3-yl) hydrogen carbonate?
(4-ethyl-5-methylhexan-3-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 (4-ethyl-5-methylhexan-3-yl) hydrogen carbonate is sourced from PubChem (CID 57108616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).