4-tert-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid

C17H32O2 — CID 63402607

IUPAC4-tert-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid
SMILESCCCC(C)CC1(C(=O)O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H32O2/c1-6-7-13(2)12-17(15(18)19)10-8-14(9-11-17)16(3,4)5/h13-14H,6-12H2,1-5H3,(H,18,19)
InChIKeyXRGBLCRSBANPQA-UHFFFAOYSA-N
MW268.44 g/mol
LogP5.12
Rot. Bonds5

About 4-tert-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid

4-tert-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid (PubChem CID 63402607) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is 4-tert-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid
PubChem CID63402607
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Name4-tert-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid
SMILESCCCC(C)CC1(C(=O)O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C17H32O2/c1-6-7-13(2)12-17(15(18)19)10-8-14(9-11-17)16(3,4)5/h13-14H,6-12H2,1-5H3,(H,18,19)
InChIKeyXRGBLCRSBANPQA-UHFFFAOYSA-N
XLogP5.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.44
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid (CID 63402607) is 4-tert-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid is CCCC(C)CC1(C(=O)O)CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid?
The InChIKey is XRGBLCRSBANPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-6-7-13(2)12-17(15(18)19)10-8-14(9-11-17)16(3,4)5/h13-14H,6-12H2,1-5H3,(H,18,19).
What are the key properties of 4-tert-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid?
4-tert-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid has a molecular weight of 268.44 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63402607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).