1-(2-methylpropoxy)-4-propan-2-ylcyclohexane-1-carboxylic acid

C14H26O3 — CID 115000233

IUPAC1-(2-methylpropoxy)-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)COC1(C(=O)O)CCC(C(C)C)CC1
InChIInChI=1S/C14H26O3/c1-10(2)9-17-14(13(15)16)7-5-12(6-8-14)11(3)4/h10-12H,5-9H2,1-4H3,(H,15,16)
InChIKeyIGIFBZKCCJQWCP-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.33
Rot. Bonds5

About 1-(2-methylpropoxy)-4-propan-2-ylcyclohexane-1-carboxylic acid

1-(2-methylpropoxy)-4-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 115000233) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-(2-methylpropoxy)-4-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpropoxy)-4-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID115000233
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name1-(2-methylpropoxy)-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)COC1(C(=O)O)CCC(C(C)C)CC1
InChIInChI=1S/C14H26O3/c1-10(2)9-17-14(13(15)16)7-5-12(6-8-14)11(3)4/h10-12H,5-9H2,1-4H3,(H,15,16)
InChIKeyIGIFBZKCCJQWCP-UHFFFAOYSA-N
XLogP3.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropoxy)-4-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-methylpropoxy)-4-propan-2-ylcyclohexane-1-carboxylic acid (CID 115000233) is 1-(2-methylpropoxy)-4-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-methylpropoxy)-4-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-methylpropoxy)-4-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)COC1(C(=O)O)CCC(C(C)C)CC1.
What is the InChIKey of 1-(2-methylpropoxy)-4-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is IGIFBZKCCJQWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-10(2)9-17-14(13(15)16)7-5-12(6-8-14)11(3)4/h10-12H,5-9H2,1-4H3,(H,15,16).
What are the key properties of 1-(2-methylpropoxy)-4-propan-2-ylcyclohexane-1-carboxylic acid?
1-(2-methylpropoxy)-4-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 242.36 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropoxy)-4-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 115000233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).