ethyl formate;2-methylcyclohexan-1-one

C10H18O3 — CID 174850606

IUPACethyl formate;2-methylcyclohexan-1-one
SMILESCC1CCCCC1=O.CCOC=O
InChIInChI=1S/C7H12O.C3H6O2/c1-6-4-2-3-5-7(6)8;1-2-5-3-4/h6H,2-5H2,1H3;3H,2H2,1H3
InChIKeyOMRUTDXXEULPNB-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.94
Rot. Bonds2

About ethyl formate;2-methylcyclohexan-1-one

ethyl formate;2-methylcyclohexan-1-one (PubChem CID 174850606) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl formate;2-methylcyclohexan-1-one.

Molecular Properties

Compound Nameethyl formate;2-methylcyclohexan-1-one
PubChem CID174850606
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl formate;2-methylcyclohexan-1-one
SMILESCC1CCCCC1=O.CCOC=O
InChIInChI=1S/C7H12O.C3H6O2/c1-6-4-2-3-5-7(6)8;1-2-5-3-4/h6H,2-5H2,1H3;3H,2H2,1H3
InChIKeyOMRUTDXXEULPNB-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylcyclohexan-1-one;methyl formate
CID 174899830
cyclohexanone;ethyl formate
CID 134360751
cyclohexanecarbaldehyde;ethyl formate
CID 175526920
bicyclo[2.2.2]octane;ethyl formate
CID 174816311
2-[(E)-3-ethoxyprop-2-enyl]cyclohexan-1-one
CID 13218023
cyclopropanol;ethyl formate
CID 157277391
cyclobutanamine;ethyl formate;hydrochloride
CID 174777526
cyclopropanamine;ethyl formate;hydrochloride
CID 172851986
lithium;ethyl formate;hydroxide
CID 174914217
ethyl formate;7-oxabicyclo[2.2.1]heptane
CID 143754176
ethyl formate;(2-methylpropan-2-yl)oxycyclohexane
CID 143998668
calcium;ethyl formate;dichloride
CID 174827324

Frequently Asked Questions

What is the IUPAC name of ethyl formate;2-methylcyclohexan-1-one?
The IUPAC name of ethyl formate;2-methylcyclohexan-1-one (CID 174850606) is ethyl formate;2-methylcyclohexan-1-one.
What is the SMILES notation for ethyl formate;2-methylcyclohexan-1-one?
The canonical SMILES for ethyl formate;2-methylcyclohexan-1-one is CC1CCCCC1=O.CCOC=O.
What is the InChIKey of ethyl formate;2-methylcyclohexan-1-one?
The InChIKey is OMRUTDXXEULPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O.C3H6O2/c1-6-4-2-3-5-7(6)8;1-2-5-3-4/h6H,2-5H2,1H3;3H,2H2,1H3.
What are the key properties of ethyl formate;2-methylcyclohexan-1-one?
ethyl formate;2-methylcyclohexan-1-one has a molecular weight of 186.25 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;2-methylcyclohexan-1-one is sourced from PubChem (CID 174850606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).