5-acetyl-2-methoxycarbonylcyclohexane-1-carboxylic acid

C11H16O5 — CID 23311933

IUPAC5-acetyl-2-methoxycarbonylcyclohexane-1-carboxylic acid
SMILESCOC(=O)C1CCC(C(C)=O)CC1C(=O)O
InChIInChI=1S/C11H16O5/c1-6(12)7-3-4-8(11(15)16-2)9(5-7)10(13)14/h7-9H,3-5H2,1-2H3,(H,13,14)
InChIKeyDVKXOEGJJIENQL-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.87
Rot. Bonds3

About 5-acetyl-2-methoxycarbonylcyclohexane-1-carboxylic acid

5-acetyl-2-methoxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 23311933) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 5-acetyl-2-methoxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-methoxycarbonylcyclohexane-1-carboxylic acid
PubChem CID23311933
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name5-acetyl-2-methoxycarbonylcyclohexane-1-carboxylic acid
SMILESCOC(=O)C1CCC(C(C)=O)CC1C(=O)O
InChIInChI=1S/C11H16O5/c1-6(12)7-3-4-8(11(15)16-2)9(5-7)10(13)14/h7-9H,3-5H2,1-2H3,(H,13,14)
InChIKeyDVKXOEGJJIENQL-UHFFFAOYSA-N
XLogP0.87
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-methoxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 5-acetyl-2-methoxycarbonylcyclohexane-1-carboxylic acid (CID 23311933) is 5-acetyl-2-methoxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-methoxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 5-acetyl-2-methoxycarbonylcyclohexane-1-carboxylic acid is COC(=O)C1CCC(C(C)=O)CC1C(=O)O.
What is the InChIKey of 5-acetyl-2-methoxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is DVKXOEGJJIENQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-6(12)7-3-4-8(11(15)16-2)9(5-7)10(13)14/h7-9H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 5-acetyl-2-methoxycarbonylcyclohexane-1-carboxylic acid?
5-acetyl-2-methoxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 228.24 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-methoxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 23311933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).