methyl 4-acetylcyclohexane-1-carboxylate

C10H16O3 — CID 22421109

IUPACmethyl 4-acetylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(C)=O)CC1
InChIInChI=1S/C10H16O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h8-9H,3-6H2,1-2H3
InChIKeyFVKWOWXKTBIIJU-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.55
Rot. Bonds2

About methyl 4-acetylcyclohexane-1-carboxylate

methyl 4-acetylcyclohexane-1-carboxylate (PubChem CID 22421109) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl 4-acetylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetylcyclohexane-1-carboxylate
PubChem CID22421109
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl 4-acetylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(C)=O)CC1
InChIInChI=1S/C10H16O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h8-9H,3-6H2,1-2H3
InChIKeyFVKWOWXKTBIIJU-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-acetylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-acetylcyclohexane-1-carboxylate (CID 22421109) is methyl 4-acetylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-acetylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-acetylcyclohexane-1-carboxylate is COC(=O)C1CCC(C(C)=O)CC1.
What is the InChIKey of methyl 4-acetylcyclohexane-1-carboxylate?
The InChIKey is FVKWOWXKTBIIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h8-9H,3-6H2,1-2H3.
What are the key properties of methyl 4-acetylcyclohexane-1-carboxylate?
methyl 4-acetylcyclohexane-1-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetylcyclohexane-1-carboxylate is sourced from PubChem (CID 22421109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).