dodecanoate

C12H23O2- — CID 4149208

IUPACdodecanoate
SMILESCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1
InChIKeyPOULHZVOKOAJMA-UHFFFAOYSA-M
MW199.31 g/mol
LogP2.66
Rot. Bonds10

About dodecanoate

dodecanoate (PubChem CID 4149208) has the molecular formula C12H23O2- and a molecular weight of 199.31 g/mol. Its IUPAC name is dodecanoate.

Molecular Properties

Compound Namedodecanoate
PubChem CID4149208
Molecular FormulaC12H23O2-
Molecular Weight199.31 g/mol
Exact Mass199.17
IUPAC Namedodecanoate
SMILESCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1
InChIKeyPOULHZVOKOAJMA-UHFFFAOYSA-M
XLogP2.66
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dodecanoate?
The IUPAC name of dodecanoate (CID 4149208) is dodecanoate.
What is the SMILES notation for dodecanoate?
The canonical SMILES for dodecanoate is CCCCCCCCCCCC(=O)[O-].
What is the InChIKey of dodecanoate?
The InChIKey is POULHZVOKOAJMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1.
What are the key properties of dodecanoate?
dodecanoate has a molecular weight of 199.31 g/mol, XLogP of 2.66, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoate is sourced from PubChem (CID 4149208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).