1-(acetyloxymethyl)cyclohexane-1-carboxylic acid

C10H16O4 — CID 18431839

IUPAC1-(acetyloxymethyl)cyclohexane-1-carboxylic acid
SMILESCC(=O)OCC1(C(=O)O)CCCCC1
InChIInChI=1S/C10H16O4/c1-8(11)14-7-10(9(12)13)5-3-2-4-6-10/h2-7H2,1H3,(H,12,13)
InChIKeyQWWLMZQBWQHNJN-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.58
Rot. Bonds3

About 1-(acetyloxymethyl)cyclohexane-1-carboxylic acid

1-(acetyloxymethyl)cyclohexane-1-carboxylic acid (PubChem CID 18431839) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 1-(acetyloxymethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(acetyloxymethyl)cyclohexane-1-carboxylic acid
PubChem CID18431839
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name1-(acetyloxymethyl)cyclohexane-1-carboxylic acid
SMILESCC(=O)OCC1(C(=O)O)CCCCC1
InChIInChI=1S/C10H16O4/c1-8(11)14-7-10(9(12)13)5-3-2-4-6-10/h2-7H2,1H3,(H,12,13)
InChIKeyQWWLMZQBWQHNJN-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(acetyloxymethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(acetyloxymethyl)cyclohexane-1-carboxylic acid (CID 18431839) is 1-(acetyloxymethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(acetyloxymethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(acetyloxymethyl)cyclohexane-1-carboxylic acid is CC(=O)OCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(acetyloxymethyl)cyclohexane-1-carboxylic acid?
The InChIKey is QWWLMZQBWQHNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-8(11)14-7-10(9(12)13)5-3-2-4-6-10/h2-7H2,1H3,(H,12,13).
What are the key properties of 1-(acetyloxymethyl)cyclohexane-1-carboxylic acid?
1-(acetyloxymethyl)cyclohexane-1-carboxylic acid has a molecular weight of 200.23 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(acetyloxymethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 18431839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).