2-(2-octan-3-yloxy-2-oxoethoxy)acetic acid

C12H22O5 — CID 151461068

IUPAC2-(2-octan-3-yloxy-2-oxoethoxy)acetic acid
SMILESCCCCCC(CC)OC(=O)COCC(=O)O
InChIInChI=1S/C12H22O5/c1-3-5-6-7-10(4-2)17-12(15)9-16-8-11(13)14/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyPILWJZOTPLDPRR-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.99
Rot. Bonds10

About 2-(2-octan-3-yloxy-2-oxoethoxy)acetic acid

2-(2-octan-3-yloxy-2-oxoethoxy)acetic acid (PubChem CID 151461068) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 2-(2-octan-3-yloxy-2-oxoethoxy)acetic acid.

Molecular Properties

Compound Name2-(2-octan-3-yloxy-2-oxoethoxy)acetic acid
PubChem CID151461068
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name2-(2-octan-3-yloxy-2-oxoethoxy)acetic acid
SMILESCCCCCC(CC)OC(=O)COCC(=O)O
InChIInChI=1S/C12H22O5/c1-3-5-6-7-10(4-2)17-12(15)9-16-8-11(13)14/h10H,3-9H2,1-2H3,(H,13,14)
InChIKeyPILWJZOTPLDPRR-UHFFFAOYSA-N
XLogP1.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dioctan-3-yl butanedioate
CID 22101652
6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174
12-heptadecanoyloxytetradecanoic acid
CID 133049066
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298
13-tetradecanoyloxypentadecanoic acid
CID 133048378
15-octadecanoyloxyheptadecanoic acid
CID 133049342
dodecan-3-yl pentadecanoate
CID 54131907
tetradecan-3-yl heptanoate
CID 146681550
tetradecan-3-yl butanoate
CID 551228
undecan-3-yl nonanoate
CID 140749833
octan-3-yl tetracosanoate
CID 87222171
octan-3-yl octanoate
CID 22035452

Frequently Asked Questions

What is the IUPAC name of 2-(2-octan-3-yloxy-2-oxoethoxy)acetic acid?
The IUPAC name of 2-(2-octan-3-yloxy-2-oxoethoxy)acetic acid (CID 151461068) is 2-(2-octan-3-yloxy-2-oxoethoxy)acetic acid.
What is the SMILES notation for 2-(2-octan-3-yloxy-2-oxoethoxy)acetic acid?
The canonical SMILES for 2-(2-octan-3-yloxy-2-oxoethoxy)acetic acid is CCCCCC(CC)OC(=O)COCC(=O)O.
What is the InChIKey of 2-(2-octan-3-yloxy-2-oxoethoxy)acetic acid?
The InChIKey is PILWJZOTPLDPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-3-5-6-7-10(4-2)17-12(15)9-16-8-11(13)14/h10H,3-9H2,1-2H3,(H,13,14).
What are the key properties of 2-(2-octan-3-yloxy-2-oxoethoxy)acetic acid?
2-(2-octan-3-yloxy-2-oxoethoxy)acetic acid has a molecular weight of 246.30 g/mol, XLogP of 1.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-octan-3-yloxy-2-oxoethoxy)acetic acid is sourced from PubChem (CID 151461068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).