4-acetyl-2-nonoxy-3-nonyldodecane-1,2,3-tricarboxylic acid

C35H64O8 — CID 89400426

IUPAC4-acetyl-2-nonoxy-3-nonyldodecane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCOC(CC(=O)O)(C(=O)O)C(CCCCCCCCC)(C(=O)O)C(CCCCCCCC)C(C)=O
InChIInChI=1S/C35H64O8/c1-5-8-11-14-17-20-23-26-34(32(39)40,30(29(4)36)25-22-19-16-13-10-7-3)35(33(41)42,28-31(37)38)43-27-24-21-18-15-12-9-6-2/h30H,5-28H2,1-4H3,(H,37,38)(H,39,40)(H,41,42)
InChIKeyHVWAIGGGLFMTAT-UHFFFAOYSA-N
MW612.89 g/mol
LogP9.22
Rot. Bonds31

About 4-acetyl-2-nonoxy-3-nonyldodecane-1,2,3-tricarboxylic acid

4-acetyl-2-nonoxy-3-nonyldodecane-1,2,3-tricarboxylic acid (PubChem CID 89400426) has the molecular formula C35H64O8 and a molecular weight of 612.89 g/mol. Its IUPAC name is 4-acetyl-2-nonoxy-3-nonyldodecane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-acetyl-2-nonoxy-3-nonyldodecane-1,2,3-tricarboxylic acid
PubChem CID89400426
Molecular FormulaC35H64O8
Molecular Weight612.89 g/mol
Exact Mass612.46
IUPAC Name4-acetyl-2-nonoxy-3-nonyldodecane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCOC(CC(=O)O)(C(=O)O)C(CCCCCCCCC)(C(=O)O)C(CCCCCCCC)C(C)=O
InChIInChI=1S/C35H64O8/c1-5-8-11-14-17-20-23-26-34(32(39)40,30(29(4)36)25-22-19-16-13-10-7-3)35(33(41)42,28-31(37)38)43-27-24-21-18-15-12-9-6-2/h30H,5-28H2,1-4H3,(H,37,38)(H,39,40)(H,41,42)
InChIKeyHVWAIGGGLFMTAT-UHFFFAOYSA-N
XLogP9.22
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.89
LogP ≤ 59.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-acetyl-2-nonoxy-3-nonyldodecane-1,2,3-tricarboxylic 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

4-acetyl-2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid
CID 54205180
2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid
CID 54562440
2-hexoxy-2-octylbutanedioic acid
CID 54422145
2-(2-heptoxy-2-oxoethyl)-2,3-diheptylbutanedioic acid
CID 91451274
4-octadecoxy-5-octadecyl-2-oxotricosane-2,3,4-tricarboxylic acid
CID 88541403
4-hexoxy-5-hexyl-2-oxoundecane-2,3,4-tricarboxylic acid
CID 54484337
2-hexadecyl-3-methoxycarbonyl-2-methylnonadecanoic acid
CID 141433340
2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid;2,2-diethylnonanedioic acid;2-(2-hexyldecyl)tetradecanoic acid
CID 87701868
2-dodecoxy-2-methyltetradecanoic acid
CID 88959462
2-hydroxyhenicosane-1,2,3-tricarboxylic acid
CID 54574275
2-(trifluoromethyl)hexadecanoyl fluoride
CID 175023315
3,3-dimethyl-2-nonylpentanedioic acid
CID 87252473

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-nonoxy-3-nonyldodecane-1,2,3-tricarboxylic acid?
The IUPAC name of 4-acetyl-2-nonoxy-3-nonyldodecane-1,2,3-tricarboxylic acid (CID 89400426) is 4-acetyl-2-nonoxy-3-nonyldodecane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4-acetyl-2-nonoxy-3-nonyldodecane-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-acetyl-2-nonoxy-3-nonyldodecane-1,2,3-tricarboxylic acid is CCCCCCCCCOC(CC(=O)O)(C(=O)O)C(CCCCCCCCC)(C(=O)O)C(CCCCCCCC)C(C)=O.
What is the InChIKey of 4-acetyl-2-nonoxy-3-nonyldodecane-1,2,3-tricarboxylic acid?
The InChIKey is HVWAIGGGLFMTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64O8/c1-5-8-11-14-17-20-23-26-34(32(39)40,30(29(4)36)25-22-19-16-13-10-7-3)35(33(41)42,28-31(37)38)43-27-24-21-18-15-12-9-6-2/h30H,5-28H2,1-4H3,(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 4-acetyl-2-nonoxy-3-nonyldodecane-1,2,3-tricarboxylic acid?
4-acetyl-2-nonoxy-3-nonyldodecane-1,2,3-tricarboxylic acid has a molecular weight of 612.89 g/mol, XLogP of 9.22, 31 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-nonoxy-3-nonyldodecane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 89400426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).