2,2,3,3,4,4-hexadodecyloctadecanoic acid

C90H180O2 — CID 90043228

IUPAC2,2,3,3,4,4-hexadodecyloctadecanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C90H180O2/c1-8-15-22-29-36-43-50-51-54-61-68-75-82-88(80-73-66-59-52-44-37-30-23-16-9-2,81-74-67-60-53-45-38-31-24-17-10-3)90(85-78-71-64-57-48-41-34-27-20-13-6,86-79-72-65-58-49-42-35-28-21-14-7)89(87(91)92,83-76-69-62-55-46-39-32-25-18-11-4)84-77-70-63-56-47-40-33-26-19-12-5/h8-86H2,1-7H3,(H,91,92)
InChIKeyUZWHYWKMRCZZDK-UHFFFAOYSA-N
MW1294.43 g/mol
LogP33.99
Rot. Bonds82

About 2,2,3,3,4,4-hexadodecyloctadecanoic acid

2,2,3,3,4,4-hexadodecyloctadecanoic acid (PubChem CID 90043228) has the molecular formula C90H180O2 and a molecular weight of 1294.43 g/mol. Its IUPAC name is 2,2,3,3,4,4-hexadodecyloctadecanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4-hexadodecyloctadecanoic acid
PubChem CID90043228
Molecular FormulaC90H180O2
Molecular Weight1294.43 g/mol
Exact Mass1293.40
IUPAC Name2,2,3,3,4,4-hexadodecyloctadecanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C90H180O2/c1-8-15-22-29-36-43-50-51-54-61-68-75-82-88(80-73-66-59-52-44-37-30-23-16-9-2,81-74-67-60-53-45-38-31-24-17-10-3)90(85-78-71-64-57-48-41-34-27-20-13-6,86-79-72-65-58-49-42-35-28-21-14-7)89(87(91)92,83-76-69-62-55-46-39-32-25-18-11-4)84-77-70-63-56-47-40-33-26-19-12-5/h8-86H2,1-7H3,(H,91,92)
InChIKeyUZWHYWKMRCZZDK-UHFFFAOYSA-N
XLogP33.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds82
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001294.43
LogP ≤ 533.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4-hexadodecyloctadecanoic 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

12-butyl-10,11,11,12-tetrakis(9-carboxynonyl)henicosane-1,10,21-tricarboxylic acid
CID 91270099
3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid
CID 87337627
13-decyl-14-dodecyl-12-heptyl-13-nonyl-12-octyl-14-undecylheptacosane
CID 90777145
2,2,3-tributyl-3-methyloctanoic acid
CID 141094903
heptyl 2,2,3,3,4,4,5-heptaheptyl-5-hexyldodecanoate
CID 88639264
11,12,12,13,13,14,14,15,15,16,16,17,17,18,18-pentadecakis-decyloctacosan-11-ol
CID 175133845
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2-hydroxy-2-pentyloctanoic acid
CID 18462834
2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid
CID 87241383
2,2-dibutyloctanoic acid;neodymium
CID 174758367
2-tert-butyl-3-ethyl-3-heptyl-2-methylbutanedioic acid
CID 175458256
2-ethyl-2-(trimethoxymethyl)decanoic acid
CID 150650592

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4-hexadodecyloctadecanoic acid?
The IUPAC name of 2,2,3,3,4,4-hexadodecyloctadecanoic acid (CID 90043228) is 2,2,3,3,4,4-hexadodecyloctadecanoic acid.
What is the SMILES notation for 2,2,3,3,4,4-hexadodecyloctadecanoic acid?
The canonical SMILES for 2,2,3,3,4,4-hexadodecyloctadecanoic acid is CCCCCCCCCCCCCCC(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(CCCCCCCCCCCC)(CCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2,2,3,3,4,4-hexadodecyloctadecanoic acid?
The InChIKey is UZWHYWKMRCZZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H180O2/c1-8-15-22-29-36-43-50-51-54-61-68-75-82-88(80-73-66-59-52-44-37-30-23-16-9-2,81-74-67-60-53-45-38-31-24-17-10-3)90(85-78-71-64-57-48-41-34-27-20-13-6,86-79-72-65-58-49-42-35-28-21-14-7)89(87(91)92,83-76-69-62-55-46-39-32-25-18-11-4)84-77-70-63-56-47-40-33-26-19-12-5/h8-86H2,1-7H3,(H,91,92).
What are the key properties of 2,2,3,3,4,4-hexadodecyloctadecanoic acid?
2,2,3,3,4,4-hexadodecyloctadecanoic acid has a molecular weight of 1294.43 g/mol, XLogP of 33.99, 82 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4-hexadodecyloctadecanoic acid is sourced from PubChem (CID 90043228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).