2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid;2-(2-ethylhexyl)hexadecanoic acid

C36H68O9 — CID 87251526

IUPAC2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid;2-(2-ethylhexyl)hexadecanoic acid
SMILESCCCCCCCCCCCCCCC(CC(CC)CCCC)C(=O)O.CCOC(CC(=O)O)(C(=O)O)C(CC)(CC)C(=O)O
InChIInChI=1S/C24H48O2.C12H20O7/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-23(24(25)26)21-22(6-3)19-8-5-2;1-4-11(5-2,9(15)16)12(10(17)18,19-6-3)7-8(13)14/h22-23H,4-21H2,1-3H3,(H,25,26);4-7H2,1-3H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyMVYBABUAAMPAKF-UHFFFAOYSA-N
MW644.93 g/mol
LogP9.60
Rot. Bonds29

About 2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid;2-(2-ethylhexyl)hexadecanoic acid

2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid;2-(2-ethylhexyl)hexadecanoic acid (PubChem CID 87251526) has the molecular formula C36H68O9 and a molecular weight of 644.93 g/mol. Its IUPAC name is 2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid;2-(2-ethylhexyl)hexadecanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid;2-(2-ethylhexyl)hexadecanoic acid
PubChem CID87251526
Molecular FormulaC36H68O9
Molecular Weight644.93 g/mol
Exact Mass644.49
IUPAC Name2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid;2-(2-ethylhexyl)hexadecanoic acid
SMILESCCCCCCCCCCCCCCC(CC(CC)CCCC)C(=O)O.CCOC(CC(=O)O)(C(=O)O)C(CC)(CC)C(=O)O
InChIInChI=1S/C24H48O2.C12H20O7/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-23(24(25)26)21-22(6-3)19-8-5-2;1-4-11(5-2,9(15)16)12(10(17)18,19-6-3)7-8(13)14/h22-23H,4-21H2,1-3H3,(H,25,26);4-7H2,1-3H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyMVYBABUAAMPAKF-UHFFFAOYSA-N
XLogP9.60
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.93
LogP ≤ 59.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2-hexyloctanoic acid
CID 23205425
2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid;2,2-diethylnonanedioic acid;2-(2-hexyldecyl)tetradecanoic acid
CID 87701868
2-butyl-4-hexyldodecanoic acid
CID 154499879
4-butyl-2-octyldecanoic acid
CID 87603205
2-(2-butyloctyl)pentadecanoic acid
CID 24947833
2-butyl-4-ethyloctanoic acid;nickel
CID 87483186
2-(2-ethylhexyl)nonanoic acid;octyl nonanoate
CID 159758073
2-decyl-4-hexyldodecanoic acid
CID 23195131
2-nonyl-4-tridecylpentanedioic acid
CID 87929882
2-(2-butyloctyl)-12-methyltridecanoic acid
CID 24947832
2,9-diethyltetradecanoic acid
CID 174910450
2-(9-ethyltetradecyl)butanedioic acid
CID 174907381

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid;2-(2-ethylhexyl)hexadecanoic acid?
The IUPAC name of 2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid;2-(2-ethylhexyl)hexadecanoic acid (CID 87251526) is 2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid;2-(2-ethylhexyl)hexadecanoic acid.
What is the SMILES notation for 2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid;2-(2-ethylhexyl)hexadecanoic acid?
The canonical SMILES for 2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid;2-(2-ethylhexyl)hexadecanoic acid is CCCCCCCCCCCCCCC(CC(CC)CCCC)C(=O)O.CCOC(CC(=O)O)(C(=O)O)C(CC)(CC)C(=O)O.
What is the InChIKey of 2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid;2-(2-ethylhexyl)hexadecanoic acid?
The InChIKey is MVYBABUAAMPAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2.C12H20O7/c1-4-7-9-10-11-12-13-14-15-16-17-18-20-23(24(25)26)21-22(6-3)19-8-5-2;1-4-11(5-2,9(15)16)12(10(17)18,19-6-3)7-8(13)14/h22-23H,4-21H2,1-3H3,(H,25,26);4-7H2,1-3H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid;2-(2-ethylhexyl)hexadecanoic acid?
2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid;2-(2-ethylhexyl)hexadecanoic acid has a molecular weight of 644.93 g/mol, XLogP of 9.60, 29 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid;2-(2-ethylhexyl)hexadecanoic acid is sourced from PubChem (CID 87251526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).