1-methoxy-4,4-dimethylcyclohexane-1-carboxylic acid

C10H18O3 — CID 83225553

IUPAC1-methoxy-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCOC1(C(=O)O)CCC(C)(C)CC1
InChIInChI=1S/C10H18O3/c1-9(2)4-6-10(13-3,7-5-9)8(11)12/h4-7H2,1-3H3,(H,11,12)
InChIKeyKJPQAGIJTCISRD-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.06
Rot. Bonds2

About 1-methoxy-4,4-dimethylcyclohexane-1-carboxylic acid

1-methoxy-4,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 83225553) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-methoxy-4,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methoxy-4,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID83225553
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name1-methoxy-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCOC1(C(=O)O)CCC(C)(C)CC1
InChIInChI=1S/C10H18O3/c1-9(2)4-6-10(13-3,7-5-9)8(11)12/h4-7H2,1-3H3,(H,11,12)
InChIKeyKJPQAGIJTCISRD-UHFFFAOYSA-N
XLogP2.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-methoxy-4,4-dimethylcyclohexane-1-carboxylic acid (CID 83225553) is 1-methoxy-4,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methoxy-4,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methoxy-4,4-dimethylcyclohexane-1-carboxylic acid is COC1(C(=O)O)CCC(C)(C)CC1.
What is the InChIKey of 1-methoxy-4,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is KJPQAGIJTCISRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-9(2)4-6-10(13-3,7-5-9)8(11)12/h4-7H2,1-3H3,(H,11,12).
What are the key properties of 1-methoxy-4,4-dimethylcyclohexane-1-carboxylic acid?
1-methoxy-4,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 186.25 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 83225553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).