2-ethylcyclohexan-1-one;formic acid

C9H16O3 — CID 137364111

IUPAC2-ethylcyclohexan-1-one;formic acid
SMILESCCC1CCCCC1=O.O=CO
InChIInChI=1S/C8H14O.CH2O2/c1-2-7-5-3-4-6-8(7)9;2-1-3/h7H,2-6H2,1H3;1H,(H,2,3)
InChIKeyNRXRZFXLNNVUIJ-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.86
Rot. Bonds1

About 2-ethylcyclohexan-1-one;formic acid

2-ethylcyclohexan-1-one;formic acid (PubChem CID 137364111) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-ethylcyclohexan-1-one;formic acid.

Molecular Properties

Compound Name2-ethylcyclohexan-1-one;formic acid
PubChem CID137364111
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-ethylcyclohexan-1-one;formic acid
SMILESCCC1CCCCC1=O.O=CO
InChIInChI=1S/C8H14O.CH2O2/c1-2-7-5-3-4-6-8(7)9;2-1-3/h7H,2-6H2,1H3;1H,(H,2,3)
InChIKeyNRXRZFXLNNVUIJ-UHFFFAOYSA-N
XLogP1.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylcyclohexan-1-one;formic acid?
The IUPAC name of 2-ethylcyclohexan-1-one;formic acid (CID 137364111) is 2-ethylcyclohexan-1-one;formic acid.
What is the SMILES notation for 2-ethylcyclohexan-1-one;formic acid?
The canonical SMILES for 2-ethylcyclohexan-1-one;formic acid is CCC1CCCCC1=O.O=CO.
What is the InChIKey of 2-ethylcyclohexan-1-one;formic acid?
The InChIKey is NRXRZFXLNNVUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O.CH2O2/c1-2-7-5-3-4-6-8(7)9;2-1-3/h7H,2-6H2,1H3;1H,(H,2,3).
What are the key properties of 2-ethylcyclohexan-1-one;formic acid?
2-ethylcyclohexan-1-one;formic acid has a molecular weight of 172.22 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylcyclohexan-1-one;formic acid is sourced from PubChem (CID 137364111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).