heptanoate;hydron

C7H14O2 — CID 135372455

IUPACheptanoate;hydron
SMILESCCCCCCC(=O)[O-].[H+]
InChIInChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKeyMNWFXJYAOYHMED-UHFFFAOYSA-N
MW130.19 g/mol
LogP0.82
Rot. Bonds5

About heptanoate;hydron

heptanoate;hydron (PubChem CID 135372455) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is heptanoate;hydron.

Molecular Properties

Compound Nameheptanoate;hydron
PubChem CID135372455
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Nameheptanoate;hydron
SMILESCCCCCCC(=O)[O-].[H+]
InChIInChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKeyMNWFXJYAOYHMED-UHFFFAOYSA-N
XLogP0.82
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 50.82
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 heptanoate;hydron?
The IUPAC name of heptanoate;hydron (CID 135372455) is heptanoate;hydron.
What is the SMILES notation for heptanoate;hydron?
The canonical SMILES for heptanoate;hydron is CCCCCCC(=O)[O-].[H+].
What is the InChIKey of heptanoate;hydron?
The InChIKey is MNWFXJYAOYHMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9).
What are the key properties of heptanoate;hydron?
heptanoate;hydron has a molecular weight of 130.19 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptanoate;hydron is sourced from PubChem (CID 135372455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).