icosane;pentanoic acid

C25H52O2 — CID 159151393

IUPACicosane;pentanoic acid
SMILESCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C20H42.C5H10O2/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5(6)7/h3-20H2,1-2H3;2-4H2,1H3,(H,6,7)
InChIKeyKJIKOFQQUSZLMD-UHFFFAOYSA-N
MW384.69 g/mol
LogP9.31
Rot. Bonds20

About icosane;pentanoic acid

icosane;pentanoic acid (PubChem CID 159151393) has the molecular formula C25H52O2 and a molecular weight of 384.69 g/mol. Its IUPAC name is icosane;pentanoic acid.

Molecular Properties

Compound Nameicosane;pentanoic acid
PubChem CID159151393
Molecular FormulaC25H52O2
Molecular Weight384.69 g/mol
Exact Mass384.40
IUPAC Nameicosane;pentanoic acid
SMILESCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C20H42.C5H10O2/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5(6)7/h3-20H2,1-2H3;2-4H2,1H3,(H,6,7)
InChIKeyKJIKOFQQUSZLMD-UHFFFAOYSA-N
XLogP9.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.69
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of icosane;pentanoic acid?
The IUPAC name of icosane;pentanoic acid (CID 159151393) is icosane;pentanoic acid.
What is the SMILES notation for icosane;pentanoic acid?
The canonical SMILES for icosane;pentanoic acid is CCCCC(=O)O.CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of icosane;pentanoic acid?
The InChIKey is KJIKOFQQUSZLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42.C5H10O2/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5(6)7/h3-20H2,1-2H3;2-4H2,1H3,(H,6,7).
What are the key properties of icosane;pentanoic acid?
icosane;pentanoic acid has a molecular weight of 384.69 g/mol, XLogP of 9.31, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for icosane;pentanoic acid is sourced from PubChem (CID 159151393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).