decanoate

C10H19O2- — CID 4678093

IUPACdecanoate
SMILESCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1
InChIKeyGHVNFZFCNZKVNT-UHFFFAOYSA-M
MW171.26 g/mol
LogP1.88
Rot. Bonds8

About decanoate

decanoate (PubChem CID 4678093) has the molecular formula C10H19O2- and a molecular weight of 171.26 g/mol. Its IUPAC name is decanoate.

Molecular Properties

Compound Namedecanoate
PubChem CID4678093
Molecular FormulaC10H19O2-
Molecular Weight171.26 g/mol
Exact Mass171.14
IUPAC Namedecanoate
SMILESCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1
InChIKeyGHVNFZFCNZKVNT-UHFFFAOYSA-M
XLogP1.88
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 51.88
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 decanoate?
The IUPAC name of decanoate (CID 4678093) is decanoate.
What is the SMILES notation for decanoate?
The canonical SMILES for decanoate is CCCCCCCCCC(=O)[O-].
What is the InChIKey of decanoate?
The InChIKey is GHVNFZFCNZKVNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1.
What are the key properties of decanoate?
decanoate has a molecular weight of 171.26 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decanoate is sourced from PubChem (CID 4678093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).