decanoic acid

C40H80O8 — CID 158633075

IUPACdecanoic acid
SMILESCCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O
InChIInChI=1S/4C10H20O2/c4*1-2-3-4-5-6-7-8-9-10(11)12/h4*2-9H2,1H3,(H,11,12)
InChIKeyHZKXCDXSDJJNID-UHFFFAOYSA-N
MW689.07 g/mol
LogP12.85
Rot. Bonds32

About decanoic acid

decanoic acid (PubChem CID 158633075) has the molecular formula C40H80O8 and a molecular weight of 689.07 g/mol. Its IUPAC name is decanoic acid.

Molecular Properties

Compound Namedecanoic acid
PubChem CID158633075
Molecular FormulaC40H80O8
Molecular Weight689.07 g/mol
Exact Mass688.59
IUPAC Namedecanoic acid
SMILESCCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O
InChIInChI=1S/4C10H20O2/c4*1-2-3-4-5-6-7-8-9-10(11)12/h4*2-9H2,1H3,(H,11,12)
InChIKeyHZKXCDXSDJJNID-UHFFFAOYSA-N
XLogP12.85
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.07
LogP ≤ 512.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269
CID 131882435
CID 131882435

Frequently Asked Questions

What is the IUPAC name of decanoic acid?
The IUPAC name of decanoic acid (CID 158633075) is decanoic acid.
What is the SMILES notation for decanoic acid?
The canonical SMILES for decanoic acid is CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.CCCCCCCCCC(=O)O.
What is the InChIKey of decanoic acid?
The InChIKey is HZKXCDXSDJJNID-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H20O2/c4*1-2-3-4-5-6-7-8-9-10(11)12/h4*2-9H2,1H3,(H,11,12).
What are the key properties of decanoic acid?
decanoic acid has a molecular weight of 689.07 g/mol, XLogP of 12.85, 32 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decanoic acid is sourced from PubChem (CID 158633075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).