2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid

C60H116O7 — CID 54562440

IUPAC2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCOC(CC(=O)O)(C(=O)O)C(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C60H116O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-59(57(63)64,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60(58(65)66,55-56(61)62)67-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-55H2,1-3H3,(H,61,62)(H,63,64)(H,65,66)
InChIKeyZRMQLGLAWWWHFW-UHFFFAOYSA-N
MW949.58 g/mol
LogP19.94
Rot. Bonds57

About 2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid

2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid (PubChem CID 54562440) has the molecular formula C60H116O7 and a molecular weight of 949.58 g/mol. Its IUPAC name is 2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid
PubChem CID54562440
Molecular FormulaC60H116O7
Molecular Weight949.58 g/mol
Exact Mass948.87
IUPAC Name2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCCCOC(CC(=O)O)(C(=O)O)C(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C60H116O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-59(57(63)64,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60(58(65)66,55-56(61)62)67-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-55H2,1-3H3,(H,61,62)(H,63,64)(H,65,66)
InChIKeyZRMQLGLAWWWHFW-UHFFFAOYSA-N
XLogP19.94
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds57
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.58
LogP ≤ 519.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hexoxy-2-octylbutanedioic acid
CID 54422145
4-acetyl-2-nonoxy-3-nonyldodecane-1,2,3-tricarboxylic acid
CID 89400426
2-(3-acetyloxycarbonylpentan-3-yl)-2-ethoxybutanedioic acid;2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid
CID 87355375
2-butoxy-3-butylheptane-1,2,3-tricarboxylic acid;2,2-diethylnonanedioic acid;2-(2-hexyldecyl)tetradecanoic acid
CID 87701868
2-hydroxy-3-pentyldodecane-1,2,3-tricarboxylic acid
CID 87241383
2,3-bis(octadec-9-enyl)henicos-12-ene-1,2,3-tricarboxylic acid
CID 57303678
4-hexoxy-5-hexyl-2-oxoundecane-2,3,4-tricarboxylic acid
CID 54484337
4-octadecoxy-5-octadecyl-2-oxotricosane-2,3,4-tricarboxylic acid
CID 88541403
2-dodecoxy-2-methyltetradecanoic acid
CID 88959462
3-octadecyl-3-pentadecyl-2,2-di(tetradecyl)henicosanoic acid
CID 87337627
2-ethoxy-3-ethylpentane-1,2,3-tricarboxylic acid
CID 18458326
2-hexoxy-2-methylpropanoic acid
CID 114989010

Frequently Asked Questions

What is the IUPAC name of 2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid (CID 54562440) is 2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid is CCCCCCCCCCCCCCCCCCOC(CC(=O)O)(C(=O)O)C(CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid?
The InChIKey is ZRMQLGLAWWWHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H116O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-59(57(63)64,53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60(58(65)66,55-56(61)62)67-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h4-55H2,1-3H3,(H,61,62)(H,63,64)(H,65,66).
What are the key properties of 2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid?
2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid has a molecular weight of 949.58 g/mol, XLogP of 19.94, 57 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octadecoxy-3-octadecylhenicosane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 54562440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).