23-pentylpentatetracontanedioic acid

C50H98O4 — CID 141048477

IUPAC23-pentylpentatetracontanedioic acid
SMILESCCCCCC(CCCCCCCCCCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C50H98O4/c1-2-3-38-43-48(44-39-34-30-26-22-18-14-10-6-4-8-12-16-20-24-28-32-36-41-46-49(51)52)45-40-35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-37-42-47-50(53)54/h48H,2-47H2,1H3,(H,51,52)(H,53,54)
InChIKeyMIEXGYKXDFJDSL-UHFFFAOYSA-N
MW763.33 g/mol
LogP17.74
Rot. Bonds48

About 23-pentylpentatetracontanedioic acid

23-pentylpentatetracontanedioic acid (PubChem CID 141048477) has the molecular formula C50H98O4 and a molecular weight of 763.33 g/mol. Its IUPAC name is 23-pentylpentatetracontanedioic acid.

Molecular Properties

Compound Name23-pentylpentatetracontanedioic acid
PubChem CID141048477
Molecular FormulaC50H98O4
Molecular Weight763.33 g/mol
Exact Mass762.75
IUPAC Name23-pentylpentatetracontanedioic acid
SMILESCCCCCC(CCCCCCCCCCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C50H98O4/c1-2-3-38-43-48(44-39-34-30-26-22-18-14-10-6-4-8-12-16-20-24-28-32-36-41-46-49(51)52)45-40-35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-37-42-47-50(53)54/h48H,2-47H2,1H3,(H,51,52)(H,53,54)
InChIKeyMIEXGYKXDFJDSL-UHFFFAOYSA-N
XLogP17.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds48
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.33
LogP ≤ 517.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-hexyloctadecanoic acid
CID 91174619
9-ethyloctadecanoic acid
CID 11045212
7-ethyldodecanoic acid
CID 5282689
4-decyl-11-pentylnonadecanoic acid
CID 57279723
2-heptylundecan-1-ol;hexadecanoic acid
CID 175092135
10-(aminomethyl)octadecanoic acid
CID 155144621
2,5-dioctyldecanedioic acid
CID 57235020
(813C)octadecanoic acid
CID 171379166
decanedioic acid;docosane
CID 158450687
octane;octanoic acid
CID 88924420
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357

Frequently Asked Questions

What is the IUPAC name of 23-pentylpentatetracontanedioic acid?
The IUPAC name of 23-pentylpentatetracontanedioic acid (CID 141048477) is 23-pentylpentatetracontanedioic acid.
What is the SMILES notation for 23-pentylpentatetracontanedioic acid?
The canonical SMILES for 23-pentylpentatetracontanedioic acid is CCCCCC(CCCCCCCCCCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 23-pentylpentatetracontanedioic acid?
The InChIKey is MIEXGYKXDFJDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98O4/c1-2-3-38-43-48(44-39-34-30-26-22-18-14-10-6-4-8-12-16-20-24-28-32-36-41-46-49(51)52)45-40-35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-37-42-47-50(53)54/h48H,2-47H2,1H3,(H,51,52)(H,53,54).
What are the key properties of 23-pentylpentatetracontanedioic acid?
23-pentylpentatetracontanedioic acid has a molecular weight of 763.33 g/mol, XLogP of 17.74, 48 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 23-pentylpentatetracontanedioic acid is sourced from PubChem (CID 141048477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).