4-acetyl-4-methoxycyclohexane-1-carboxylic acid

C10H16O4 — CID 118221211

IUPAC4-acetyl-4-methoxycyclohexane-1-carboxylic acid
SMILESCOC1(C(C)=O)CCC(C(=O)O)CC1
InChIInChI=1S/C10H16O4/c1-7(11)10(14-2)5-3-8(4-6-10)9(12)13/h8H,3-6H2,1-2H3,(H,12,13)
InChIKeyURIQDHYCWUWCNZ-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.24
Rot. Bonds3

About 4-acetyl-4-methoxycyclohexane-1-carboxylic acid

4-acetyl-4-methoxycyclohexane-1-carboxylic acid (PubChem CID 118221211) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 4-acetyl-4-methoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-4-methoxycyclohexane-1-carboxylic acid
PubChem CID118221211
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name4-acetyl-4-methoxycyclohexane-1-carboxylic acid
SMILESCOC1(C(C)=O)CCC(C(=O)O)CC1
InChIInChI=1S/C10H16O4/c1-7(11)10(14-2)5-3-8(4-6-10)9(12)13/h8H,3-6H2,1-2H3,(H,12,13)
InChIKeyURIQDHYCWUWCNZ-UHFFFAOYSA-N
XLogP1.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-4-methoxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-acetyl-4-methoxycyclohexane-1-carboxylic acid (CID 118221211) is 4-acetyl-4-methoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-acetyl-4-methoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-acetyl-4-methoxycyclohexane-1-carboxylic acid is COC1(C(C)=O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-acetyl-4-methoxycyclohexane-1-carboxylic acid?
The InChIKey is URIQDHYCWUWCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(11)10(14-2)5-3-8(4-6-10)9(12)13/h8H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 4-acetyl-4-methoxycyclohexane-1-carboxylic acid?
4-acetyl-4-methoxycyclohexane-1-carboxylic acid has a molecular weight of 200.23 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-4-methoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 118221211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).