1-(2-methylpropoxy)-4-propylcyclohexane-1-carboxylic acid

C14H26O3 — CID 114991682

IUPAC1-(2-methylpropoxy)-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(OCC(C)C)(C(=O)O)CC1
InChIInChI=1S/C14H26O3/c1-4-5-12-6-8-14(9-7-12,13(15)16)17-10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)
InChIKeyKYQXENVHNAUNQB-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.47
Rot. Bonds6

About 1-(2-methylpropoxy)-4-propylcyclohexane-1-carboxylic acid

1-(2-methylpropoxy)-4-propylcyclohexane-1-carboxylic acid (PubChem CID 114991682) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-(2-methylpropoxy)-4-propylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpropoxy)-4-propylcyclohexane-1-carboxylic acid
PubChem CID114991682
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name1-(2-methylpropoxy)-4-propylcyclohexane-1-carboxylic acid
SMILESCCCC1CCC(OCC(C)C)(C(=O)O)CC1
InChIInChI=1S/C14H26O3/c1-4-5-12-6-8-14(9-7-12,13(15)16)17-10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)
InChIKeyKYQXENVHNAUNQB-UHFFFAOYSA-N
XLogP3.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.47
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-propylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-methylpropoxy)-4-propylcyclohexane-1-carboxylic acid (CID 114991682) is 1-(2-methylpropoxy)-4-propylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-methylpropoxy)-4-propylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-methylpropoxy)-4-propylcyclohexane-1-carboxylic acid is CCCC1CCC(OCC(C)C)(C(=O)O)CC1.
What is the InChIKey of 1-(2-methylpropoxy)-4-propylcyclohexane-1-carboxylic acid?
The InChIKey is KYQXENVHNAUNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-4-5-12-6-8-14(9-7-12,13(15)16)17-10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16).
What are the key properties of 1-(2-methylpropoxy)-4-propylcyclohexane-1-carboxylic acid?
1-(2-methylpropoxy)-4-propylcyclohexane-1-carboxylic acid has a molecular weight of 242.36 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropoxy)-4-propylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 114991682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).