2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecadeuterio-9-(2-ethylhexoxy)-9-oxononanoic acid

C17H32O4 — CID 163322047

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecadeuterio-9-(2-ethylhexoxy)-9-oxononanoic acid
SMILES[2H]C([2H])(C(=O)O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)OCC(CC)CCCC
InChIInChI=1S/C17H32O4/c1-3-5-11-15(4-2)14-21-17(20)13-10-8-6-7-9-12-16(18)19/h15H,3-14H2,1-2H3,(H,18,19)/i6D2,7D2,8D2,9D2,10D2,12D2,13D2
InChIKeyZPFRAIBOPSTMHJ-KWBSMXRNSA-N
MW314.52 g/mol
LogP4.56
Rot. Bonds14

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecadeuterio-9-(2-ethylhexoxy)-9-oxononanoic acid

2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecadeuterio-9-(2-ethylhexoxy)-9-oxononanoic acid (PubChem CID 163322047) has the molecular formula C17H32O4 and a molecular weight of 314.52 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecadeuterio-9-(2-ethylhexoxy)-9-oxononanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecadeuterio-9-(2-ethylhexoxy)-9-oxononanoic acid
PubChem CID163322047
Molecular FormulaC17H32O4
Molecular Weight314.52 g/mol
Exact Mass314.32
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecadeuterio-9-(2-ethylhexoxy)-9-oxononanoic acid
SMILES[2H]C([2H])(C(=O)O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)OCC(CC)CCCC
InChIInChI=1S/C17H32O4/c1-3-5-11-15(4-2)14-21-17(20)13-10-8-6-7-9-12-16(18)19/h15H,3-14H2,1-2H3,(H,18,19)/i6D2,7D2,8D2,9D2,10D2,12D2,13D2
InChIKeyZPFRAIBOPSTMHJ-KWBSMXRNSA-N
XLogP4.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecadeuterio-9-(2-ethylhexoxy)-9-oxononanoic acid with MolForge

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Related Compounds

bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
2-ethylhexyl hexanoate;henicosakis(hexanoic acid)
CID 173234588
octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
CID 174052899
[2-(2-ethylhexoxy)-2-oxoethyl]azanium
CID 163684998
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
copper(1+);3-(2-ethylhexoxy)-3-oxopropane-1-thiolate
CID 19918707
1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate
CID 124824126
2-ethylhexyl 3-hexylundecanoate
CID 23148711
acetic acid;2-ethylhexyl acetate
CID 159619780
2-(2-ethylhexoxy)acetic acid
CID 11651287
2-ethylhexyl but-3-enoate;prop-2-enoic acid
CID 175944263

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecadeuterio-9-(2-ethylhexoxy)-9-oxononanoic acid?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecadeuterio-9-(2-ethylhexoxy)-9-oxononanoic acid (CID 163322047) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecadeuterio-9-(2-ethylhexoxy)-9-oxononanoic acid.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecadeuterio-9-(2-ethylhexoxy)-9-oxononanoic acid?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecadeuterio-9-(2-ethylhexoxy)-9-oxononanoic acid is [2H]C([2H])(C(=O)O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)OCC(CC)CCCC.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecadeuterio-9-(2-ethylhexoxy)-9-oxononanoic acid?
The InChIKey is ZPFRAIBOPSTMHJ-KWBSMXRNSA-N. The full InChI is InChI=1S/C17H32O4/c1-3-5-11-15(4-2)14-21-17(20)13-10-8-6-7-9-12-16(18)19/h15H,3-14H2,1-2H3,(H,18,19)/i6D2,7D2,8D2,9D2,10D2,12D2,13D2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecadeuterio-9-(2-ethylhexoxy)-9-oxononanoic acid?
2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecadeuterio-9-(2-ethylhexoxy)-9-oxononanoic acid has a molecular weight of 314.52 g/mol, XLogP of 4.56, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecadeuterio-9-(2-ethylhexoxy)-9-oxononanoic acid is sourced from PubChem (CID 163322047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).