3-(2-ethylhexoxycarbonyl)-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid

C18H32O6 — CID 91405411

IUPAC3-(2-ethylhexoxycarbonyl)-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid
SMILESCCCCC(CC)COC(=O)C(C(C)C(=O)O)C(C)(C)C(=O)OC
InChIInChI=1S/C18H32O6/c1-7-9-10-13(8-2)11-24-16(21)14(12(3)15(19)20)18(4,5)17(22)23-6/h12-14H,7-11H2,1-6H3,(H,19,20)
InChIKeyLPWBJJQVCBVSNH-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.28
Rot. Bonds11

About 3-(2-ethylhexoxycarbonyl)-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid

3-(2-ethylhexoxycarbonyl)-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid (PubChem CID 91405411) has the molecular formula C18H32O6 and a molecular weight of 344.45 g/mol. Its IUPAC name is 3-(2-ethylhexoxycarbonyl)-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name3-(2-ethylhexoxycarbonyl)-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid
PubChem CID91405411
Molecular FormulaC18H32O6
Molecular Weight344.45 g/mol
Exact Mass344.22
IUPAC Name3-(2-ethylhexoxycarbonyl)-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid
SMILESCCCCC(CC)COC(=O)C(C(C)C(=O)O)C(C)(C)C(=O)OC
InChIInChI=1S/C18H32O6/c1-7-9-10-13(8-2)11-24-16(21)14(12(3)15(19)20)18(4,5)17(22)23-6/h12-14H,7-11H2,1-6H3,(H,19,20)
InChIKeyLPWBJJQVCBVSNH-UHFFFAOYSA-N
XLogP3.28
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2-ethylhexoxycarbonyl)-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2,2,3-trimethylheptanoate
CID 87200659
2-ethylhexyl 2-methylbutanoate
CID 3023949
2-ethylhexyl 2-(methylamino)propanoate
CID 62638367
2-ethylhexyl 2-[2-(2-ethylhexoxy)-1-hydroxy-2-oxoethoxy]-2-hydroxyacetate
CID 150485594
2-ethylhexyl 2-amino-2-methylbutanoate
CID 79799240
2-ethylhexyl 2-(aminomethyl)-3-methylbutanoate
CID 65220547
2-ethylhexyl 2,4-dihydroxy-2-methyl-3-oxopentanoate
CID 87194850
2-ethylhexyl 4-ethyl-2-methyloctanoate
CID 150137070
2-ethylhexyl (2S)-2-amino-3-methylbutanoate
CID 61302679
2-ethylhexyl 2-aminopropanoate;methanesulfonic acid
CID 137379032
2-ethylhexyl 2,2,4,4-tetramethylpentanoate
CID 88906717
2-ethylhexyl 2-aminohexanoate
CID 61303871

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexoxycarbonyl)-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid?
The IUPAC name of 3-(2-ethylhexoxycarbonyl)-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid (CID 91405411) is 3-(2-ethylhexoxycarbonyl)-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid.
What is the SMILES notation for 3-(2-ethylhexoxycarbonyl)-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid?
The canonical SMILES for 3-(2-ethylhexoxycarbonyl)-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid is CCCCC(CC)COC(=O)C(C(C)C(=O)O)C(C)(C)C(=O)OC.
What is the InChIKey of 3-(2-ethylhexoxycarbonyl)-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid?
The InChIKey is LPWBJJQVCBVSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O6/c1-7-9-10-13(8-2)11-24-16(21)14(12(3)15(19)20)18(4,5)17(22)23-6/h12-14H,7-11H2,1-6H3,(H,19,20).
What are the key properties of 3-(2-ethylhexoxycarbonyl)-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid?
3-(2-ethylhexoxycarbonyl)-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid has a molecular weight of 344.45 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexoxycarbonyl)-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid is sourced from PubChem (CID 91405411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).