4-tert-butyl-1-methylcyclohexane-1-carboxylic acid

C12H22O2 — CID 826079

IUPAC4-tert-butyl-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C12H22O2/c1-11(2,3)9-5-7-12(4,8-6-9)10(13)14/h9H,5-8H2,1-4H3,(H,13,14)
InChIKeyYNCDKLHCNIQGGP-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.31
Rot. Bonds1

About 4-tert-butyl-1-methylcyclohexane-1-carboxylic acid

4-tert-butyl-1-methylcyclohexane-1-carboxylic acid (PubChem CID 826079) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-tert-butyl-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-1-methylcyclohexane-1-carboxylic acid
PubChem CID826079
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4-tert-butyl-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C12H22O2/c1-11(2,3)9-5-7-12(4,8-6-9)10(13)14/h9H,5-8H2,1-4H3,(H,13,14)
InChIKeyYNCDKLHCNIQGGP-UHFFFAOYSA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.31
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-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-1-methylcyclohexane-1-carboxylic acid (CID 826079) is 4-tert-butyl-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is YNCDKLHCNIQGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-11(2,3)9-5-7-12(4,8-6-9)10(13)14/h9H,5-8H2,1-4H3,(H,13,14).
What are the key properties of 4-tert-butyl-1-methylcyclohexane-1-carboxylic acid?
4-tert-butyl-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 198.31 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 826079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).