6-ethoxy-2-methylhexanoic acid

C9H18O3 — CID 21074373

IUPAC6-ethoxy-2-methylhexanoic acid
SMILESCCOCCCCC(C)C(=O)O
InChIInChI=1S/C9H18O3/c1-3-12-7-5-4-6-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyWYNBFPUUCIOIKE-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.91
Rot. Bonds7

About 6-ethoxy-2-methylhexanoic acid

6-ethoxy-2-methylhexanoic acid (PubChem CID 21074373) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 6-ethoxy-2-methylhexanoic acid.

Molecular Properties

Compound Name6-ethoxy-2-methylhexanoic acid
PubChem CID21074373
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name6-ethoxy-2-methylhexanoic acid
SMILESCCOCCCCC(C)C(=O)O
InChIInChI=1S/C9H18O3/c1-3-12-7-5-4-6-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyWYNBFPUUCIOIKE-UHFFFAOYSA-N
XLogP1.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 5-ethoxy-2-methylpentanoate
CID 123669552
3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid
CID 65176721
3-[butyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82328233
3-[3-ethoxypropyl(propyl)amino]-2-methylpropanoic acid
CID 82328136
methanol;2-methylheptanoic acid
CID 174821979
heptane;2-methylheptadecanoic acid
CID 175511035
4-ethoxybutyl 2-hydroxypropanoate
CID 151280591
2-methyloctanoic acid chloride
CID 86745562
5-ethoxy-2-(2-ethoxyethyl)pentanoic acid
CID 121219340
1-ethoxy-17-methyloctadecane
CID 91042875
2,9-dimethyldecanoic acid
CID 22251838
2,11-dimethyldodecanoic acid
CID 22251841

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-methylhexanoic acid?
The IUPAC name of 6-ethoxy-2-methylhexanoic acid (CID 21074373) is 6-ethoxy-2-methylhexanoic acid.
What is the SMILES notation for 6-ethoxy-2-methylhexanoic acid?
The canonical SMILES for 6-ethoxy-2-methylhexanoic acid is CCOCCCCC(C)C(=O)O.
What is the InChIKey of 6-ethoxy-2-methylhexanoic acid?
The InChIKey is WYNBFPUUCIOIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-3-12-7-5-4-6-8(2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11).
What are the key properties of 6-ethoxy-2-methylhexanoic acid?
6-ethoxy-2-methylhexanoic acid has a molecular weight of 174.24 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-methylhexanoic acid is sourced from PubChem (CID 21074373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).