1-(2-pentan-3-ylphenyl)cyclohexane-1-carboxylic acid

C18H26O2 — CID 117438771

IUPAC1-(2-pentan-3-ylphenyl)cyclohexane-1-carboxylic acid
SMILESCCC(CC)c1ccccc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C18H26O2/c1-3-14(4-2)15-10-6-7-11-16(15)18(17(19)20)12-8-5-9-13-18/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3,(H,19,20)
InChIKeyNAXLENPUVXOZIY-UHFFFAOYSA-N
MW274.40 g/mol
LogP4.88
Rot. Bonds5

About 1-(2-pentan-3-ylphenyl)cyclohexane-1-carboxylic acid

1-(2-pentan-3-ylphenyl)cyclohexane-1-carboxylic acid (PubChem CID 117438771) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 1-(2-pentan-3-ylphenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-pentan-3-ylphenyl)cyclohexane-1-carboxylic acid
PubChem CID117438771
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name1-(2-pentan-3-ylphenyl)cyclohexane-1-carboxylic acid
SMILESCCC(CC)c1ccccc1C1(C(=O)O)CCCCC1
InChIInChI=1S/C18H26O2/c1-3-14(4-2)15-10-6-7-11-16(15)18(17(19)20)12-8-5-9-13-18/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3,(H,19,20)
InChIKeyNAXLENPUVXOZIY-UHFFFAOYSA-N
XLogP4.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-pentan-3-ylphenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-pentan-3-ylphenyl)cyclohexane-1-carboxylic acid (CID 117438771) is 1-(2-pentan-3-ylphenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-pentan-3-ylphenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-pentan-3-ylphenyl)cyclohexane-1-carboxylic acid is CCC(CC)c1ccccc1C1(C(=O)O)CCCCC1.
What is the InChIKey of 1-(2-pentan-3-ylphenyl)cyclohexane-1-carboxylic acid?
The InChIKey is NAXLENPUVXOZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c1-3-14(4-2)15-10-6-7-11-16(15)18(17(19)20)12-8-5-9-13-18/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3,(H,19,20).
What are the key properties of 1-(2-pentan-3-ylphenyl)cyclohexane-1-carboxylic acid?
1-(2-pentan-3-ylphenyl)cyclohexane-1-carboxylic acid has a molecular weight of 274.40 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pentan-3-ylphenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117438771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).