dodecanoic acid

C84H168O14 — CID 158187269

IUPACdodecanoic acid
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O
InChIInChI=1S/7C12H24O2/c7*1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7*2-11H2,1H3,(H,13,14)
InChIKeyFZHIKEXVTCLCAV-UHFFFAOYSA-N
MW1402.25 g/mol
LogP27.94
Rot. Bonds70

About dodecanoic acid

dodecanoic acid (PubChem CID 158187269) has the molecular formula C84H168O14 and a molecular weight of 1402.25 g/mol. Its IUPAC name is dodecanoic acid.

Molecular Properties

Compound Namedodecanoic acid
PubChem CID158187269
Molecular FormulaC84H168O14
Molecular Weight1402.25 g/mol
Exact Mass1401.24
IUPAC Namedodecanoic acid
SMILESCCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O
InChIInChI=1S/7C12H24O2/c7*1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7*2-11H2,1H3,(H,13,14)
InChIKeyFZHIKEXVTCLCAV-UHFFFAOYSA-N
XLogP27.94
TPSA261.10 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds70
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001402.25
LogP ≤ 527.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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
CID 131882435
CID 131882435

Frequently Asked Questions

What is the IUPAC name of dodecanoic acid?
The IUPAC name of dodecanoic acid (CID 158187269) 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.CCCCCCCCCCCC(=O)O.
What is the InChIKey of dodecanoic acid?
The InChIKey is FZHIKEXVTCLCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/7C12H24O2/c7*1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7*2-11H2,1H3,(H,13,14).
What are the key properties of dodecanoic acid?
dodecanoic acid has a molecular weight of 1402.25 g/mol, XLogP of 27.94, 70 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoic acid is sourced from PubChem (CID 158187269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).