dodecanoic acid

C72H144O12 — CID 158803546

IUPACdodecanoic acid
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O
InChIInChI=1S/6C12H24O2/c6*1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6*2-11H2,1H3,(H,13,14)
InChIKeyITUDWBXFOLVEMA-UHFFFAOYSA-N
MW1201.93 g/mol
LogP23.95
Rot. Bonds60

About dodecanoic acid

dodecanoic acid (PubChem CID 158803546) has the molecular formula C72H144O12 and a molecular weight of 1201.93 g/mol. Its IUPAC name is dodecanoic acid.

Molecular Properties

Compound Namedodecanoic acid
PubChem CID158803546
Molecular FormulaC72H144O12
Molecular Weight1201.93 g/mol
Exact Mass1201.07
IUPAC Namedodecanoic acid
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O
InChIInChI=1S/6C12H24O2/c6*1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6*2-11H2,1H3,(H,13,14)
InChIKeyITUDWBXFOLVEMA-UHFFFAOYSA-N
XLogP23.95
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds60
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.93
LogP ≤ 523.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 dodecanoic acid?
The IUPAC name of dodecanoic acid (CID 158803546) is dodecanoic acid.
What is the SMILES notation for dodecanoic acid?
The canonical SMILES for dodecanoic acid is CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.
What is the InChIKey of dodecanoic acid?
The InChIKey is ITUDWBXFOLVEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/6C12H24O2/c6*1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6*2-11H2,1H3,(H,13,14).
What are the key properties of dodecanoic acid?
dodecanoic acid has a molecular weight of 1201.93 g/mol, XLogP of 23.95, 60 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoic acid is sourced from PubChem (CID 158803546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).