tetradecanoic acid

C42H84O6 — CID 88995416

IUPACtetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/3C14H28O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3*2-13H2,1H3,(H,15,16)
InChIKeyGBRFGNCKUASFCC-UHFFFAOYSA-N
MW685.13 g/mol
LogP14.32
Rot. Bonds36

About tetradecanoic acid

tetradecanoic acid (PubChem CID 88995416) has the molecular formula C42H84O6 and a molecular weight of 685.13 g/mol. Its IUPAC name is tetradecanoic acid.

Molecular Properties

Compound Nametetradecanoic acid
PubChem CID88995416
Molecular FormulaC42H84O6
Molecular Weight685.13 g/mol
Exact Mass684.63
IUPAC Nametetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/3C14H28O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3*2-13H2,1H3,(H,15,16)
InChIKeyGBRFGNCKUASFCC-UHFFFAOYSA-N
XLogP14.32
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.13
LogP ≤ 514.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 tetradecanoic acid?
The IUPAC name of tetradecanoic acid (CID 88995416) is tetradecanoic acid.
What is the SMILES notation for tetradecanoic acid?
The canonical SMILES for tetradecanoic acid is CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O.
What is the InChIKey of tetradecanoic acid?
The InChIKey is GBRFGNCKUASFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C14H28O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h3*2-13H2,1H3,(H,15,16).
What are the key properties of tetradecanoic acid?
tetradecanoic acid has a molecular weight of 685.13 g/mol, XLogP of 14.32, 36 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecanoic acid is sourced from PubChem (CID 88995416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).