20-methyl-19-propan-2-yloxycarbonylhenicosanoic acid

C26H50O4 — CID 89462417

IUPAC20-methyl-19-propan-2-yloxycarbonylhenicosanoic acid
SMILESCC(C)OC(=O)C(CCCCCCCCCCCCCCCCCC(=O)O)C(C)C
InChIInChI=1S/C26H50O4/c1-22(2)24(26(29)30-23(3)4)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-25(27)28/h22-24H,5-21H2,1-4H3,(H,27,28)
InChIKeyLYVOIPLOAYYXPK-UHFFFAOYSA-N
MW426.68 g/mol
LogP7.93
Rot. Bonds21

About 20-methyl-19-propan-2-yloxycarbonylhenicosanoic acid

20-methyl-19-propan-2-yloxycarbonylhenicosanoic acid (PubChem CID 89462417) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 20-methyl-19-propan-2-yloxycarbonylhenicosanoic acid.

Molecular Properties

Compound Name20-methyl-19-propan-2-yloxycarbonylhenicosanoic acid
PubChem CID89462417
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name20-methyl-19-propan-2-yloxycarbonylhenicosanoic acid
SMILESCC(C)OC(=O)C(CCCCCCCCCCCCCCCCCC(=O)O)C(C)C
InChIInChI=1S/C26H50O4/c1-22(2)24(26(29)30-23(3)4)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-25(27)28/h22-24H,5-21H2,1-4H3,(H,27,28)
InChIKeyLYVOIPLOAYYXPK-UHFFFAOYSA-N
XLogP7.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 20-methyl-19-propan-2-yloxycarbonylhenicosanoic 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

16-methyl-15-propan-2-yloxycarbonylheptadecanoic acid
CID 89462751
13-methyl-12-propan-2-yloxycarbonyltetradecanoic acid
CID 89463014
2-propan-2-ylheptadecanedioic acid;dihydrochloride
CID 89462936
8,9-bis(methoxycarbonyl)hexadecanedioic acid
CID 88773902
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
2-butan-2-yloctanedioic acid
CID 54043997
14-aminopentadecanoic acid
CID 87306551
10-aminoundecanoic acid
CID 3771397
10-oxo-6-propan-2-yl-10-propan-2-yloxydecanoic acid
CID 57078469
bis(2-methylpropyl) 2-propan-2-ylpentadecanedioate
CID 87116293
propan-2-yl hexadecanoate;2-propan-2-ylhexadecanoic acid
CID 87073615
2-propan-2-ylhexadecanoic acid;propan-2-yl tetradecanoate
CID 158143433

Frequently Asked Questions

What is the IUPAC name of 20-methyl-19-propan-2-yloxycarbonylhenicosanoic acid?
The IUPAC name of 20-methyl-19-propan-2-yloxycarbonylhenicosanoic acid (CID 89462417) is 20-methyl-19-propan-2-yloxycarbonylhenicosanoic acid.
What is the SMILES notation for 20-methyl-19-propan-2-yloxycarbonylhenicosanoic acid?
The canonical SMILES for 20-methyl-19-propan-2-yloxycarbonylhenicosanoic acid is CC(C)OC(=O)C(CCCCCCCCCCCCCCCCCC(=O)O)C(C)C.
What is the InChIKey of 20-methyl-19-propan-2-yloxycarbonylhenicosanoic acid?
The InChIKey is LYVOIPLOAYYXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-22(2)24(26(29)30-23(3)4)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-25(27)28/h22-24H,5-21H2,1-4H3,(H,27,28).
What are the key properties of 20-methyl-19-propan-2-yloxycarbonylhenicosanoic acid?
20-methyl-19-propan-2-yloxycarbonylhenicosanoic acid has a molecular weight of 426.68 g/mol, XLogP of 7.93, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methyl-19-propan-2-yloxycarbonylhenicosanoic acid is sourced from PubChem (CID 89462417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).