5-methyl-2-(2-methylbutoxy)-3-(2-methylbutyl)heptane-1,2,3-tricarboxylic acid

C21H38O7 — CID 89400372

IUPAC5-methyl-2-(2-methylbutoxy)-3-(2-methylbutyl)heptane-1,2,3-tricarboxylic acid
SMILESCCC(C)COC(CC(=O)O)(C(=O)O)C(CC(C)CC)(CC(C)CC)C(=O)O
InChIInChI=1S/C21H38O7/c1-7-14(4)10-20(18(24)25,11-15(5)8-2)21(19(26)27,12-17(22)23)28-13-16(6)9-3/h14-16H,7-13H2,1-6H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyGBZSGVAEBUMLDH-UHFFFAOYSA-N
MW402.53 g/mol
LogP4.29
Rot. Bonds15

About 5-methyl-2-(2-methylbutoxy)-3-(2-methylbutyl)heptane-1,2,3-tricarboxylic acid

5-methyl-2-(2-methylbutoxy)-3-(2-methylbutyl)heptane-1,2,3-tricarboxylic acid (PubChem CID 89400372) has the molecular formula C21H38O7 and a molecular weight of 402.53 g/mol. Its IUPAC name is 5-methyl-2-(2-methylbutoxy)-3-(2-methylbutyl)heptane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name5-methyl-2-(2-methylbutoxy)-3-(2-methylbutyl)heptane-1,2,3-tricarboxylic acid
PubChem CID89400372
Molecular FormulaC21H38O7
Molecular Weight402.53 g/mol
Exact Mass402.26
IUPAC Name5-methyl-2-(2-methylbutoxy)-3-(2-methylbutyl)heptane-1,2,3-tricarboxylic acid
SMILESCCC(C)COC(CC(=O)O)(C(=O)O)C(CC(C)CC)(CC(C)CC)C(=O)O
InChIInChI=1S/C21H38O7/c1-7-14(4)10-20(18(24)25,11-15(5)8-2)21(19(26)27,12-17(22)23)28-13-16(6)9-3/h14-16H,7-13H2,1-6H3,(H,22,23)(H,24,25)(H,26,27)
InChIKeyGBZSGVAEBUMLDH-UHFFFAOYSA-N
XLogP4.29
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-hydroxy-2-(2-hydroxypropoxy)-3-(2-hydroxypropyl)hexane-1,2,3-tricarboxylic acid
CID 130194319
2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid
CID 18458326
2-fluoro-4-methyl-2-propan-2-ylhexanamide
CID 139916528
2,2,4-trimethylhexanoic acid
CID 15564208
2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid
CID 54562440
2,2,4-trimethylhexanamide
CID 173326530
bis(2-methylbutyl) 3,3-dimethylpentanedioate
CID 90282141
4-(2-methylbutoxy)-4-oxobutanoic acid
CID 59551647
2-methylbutyl acetate
CID 90958828
2-methylbutyl 2,2-dimethylpropanoate
CID 20746726
3-(2-methylbutoxy)pentan-3-ol
CID 173179905
methane;2-methylbutyl acetate
CID 160631044

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-methylbutoxy)-3-(2-methylbutyl)heptane-1,2,3-tricarboxylic acid?
The IUPAC name of 5-methyl-2-(2-methylbutoxy)-3-(2-methylbutyl)heptane-1,2,3-tricarboxylic acid (CID 89400372) is 5-methyl-2-(2-methylbutoxy)-3-(2-methylbutyl)heptane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 5-methyl-2-(2-methylbutoxy)-3-(2-methylbutyl)heptane-1,2,3-tricarboxylic acid?
The canonical SMILES for 5-methyl-2-(2-methylbutoxy)-3-(2-methylbutyl)heptane-1,2,3-tricarboxylic acid is CCC(C)COC(CC(=O)O)(C(=O)O)C(CC(C)CC)(CC(C)CC)C(=O)O.
What is the InChIKey of 5-methyl-2-(2-methylbutoxy)-3-(2-methylbutyl)heptane-1,2,3-tricarboxylic acid?
The InChIKey is GBZSGVAEBUMLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O7/c1-7-14(4)10-20(18(24)25,11-15(5)8-2)21(19(26)27,12-17(22)23)28-13-16(6)9-3/h14-16H,7-13H2,1-6H3,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 5-methyl-2-(2-methylbutoxy)-3-(2-methylbutyl)heptane-1,2,3-tricarboxylic acid?
5-methyl-2-(2-methylbutoxy)-3-(2-methylbutyl)heptane-1,2,3-tricarboxylic acid has a molecular weight of 402.53 g/mol, XLogP of 4.29, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-methylbutoxy)-3-(2-methylbutyl)heptane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 89400372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).