2-(2-ethyloctanoyloxy)acetic acid

C12H22O4 — CID 87270647

IUPAC2-(2-ethyloctanoyloxy)acetic acid
SMILESCCCCCCC(CC)C(=O)OCC(=O)O
InChIInChI=1S/C12H22O4/c1-3-5-6-7-8-10(4-2)12(15)16-9-11(13)14/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyXZOMXENWORPJHS-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.61
Rot. Bonds9

About 2-(2-ethyloctanoyloxy)acetic acid

2-(2-ethyloctanoyloxy)acetic acid (PubChem CID 87270647) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-(2-ethyloctanoyloxy)acetic acid.

Molecular Properties

Compound Name2-(2-ethyloctanoyloxy)acetic acid
PubChem CID87270647
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-(2-ethyloctanoyloxy)acetic acid
SMILESCCCCCCC(CC)C(=O)OCC(=O)O
InChIInChI=1S/C12H22O4/c1-3-5-6-7-8-10(4-2)12(15)16-9-11(13)14/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyXZOMXENWORPJHS-UHFFFAOYSA-N
XLogP2.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hexyldecanoyloxy)acetic acid
CID 11659661
2-(2-butyloctanoyloxy)acetic acid
CID 11601324
ethyl 2-ethyldocosanoate
CID 175304380
decyl 2-ethyldecanoate
CID 22665194
hexadecyl 2-ethyldecanoate
CID 22665192
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-dodecyltetradecanoate
CID 125289764
2-methylpropyl 2-ethylnonanoate
CID 175297252
2-heptylundecyl 2-ethylhexanoate
CID 88536856
2-pentylundecyl 2-ethylhexanoate
CID 11462797
hexadecyl 2-hexylicosanoate
CID 87088758
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyloctanoyloxy)acetic acid?
The IUPAC name of 2-(2-ethyloctanoyloxy)acetic acid (CID 87270647) is 2-(2-ethyloctanoyloxy)acetic acid.
What is the SMILES notation for 2-(2-ethyloctanoyloxy)acetic acid?
The canonical SMILES for 2-(2-ethyloctanoyloxy)acetic acid is CCCCCCC(CC)C(=O)OCC(=O)O.
What is the InChIKey of 2-(2-ethyloctanoyloxy)acetic acid?
The InChIKey is XZOMXENWORPJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-5-6-7-8-10(4-2)12(15)16-9-11(13)14/h10H,3-9H2,1-2H3,(H,13,14).
What are the key properties of 2-(2-ethyloctanoyloxy)acetic acid?
2-(2-ethyloctanoyloxy)acetic acid has a molecular weight of 230.30 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyloctanoyloxy)acetic acid is sourced from PubChem (CID 87270647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).