1-(2-hydroxy-2-methylbutyl)cycloheptane-1-carboxylic acid

C13H24O3 — CID 114497614

IUPAC1-(2-hydroxy-2-methylbutyl)cycloheptane-1-carboxylic acid
SMILESCCC(C)(O)CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H24O3/c1-3-12(2,16)10-13(11(14)15)8-6-4-5-7-9-13/h16H,3-10H2,1-2H3,(H,14,15)
InChIKeyKLZPUSBJSXNSNM-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.96
Rot. Bonds4

About 1-(2-hydroxy-2-methylbutyl)cycloheptane-1-carboxylic acid

1-(2-hydroxy-2-methylbutyl)cycloheptane-1-carboxylic acid (PubChem CID 114497614) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methylbutyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxy-2-methylbutyl)cycloheptane-1-carboxylic acid
PubChem CID114497614
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name1-(2-hydroxy-2-methylbutyl)cycloheptane-1-carboxylic acid
SMILESCCC(C)(O)CC1(C(=O)O)CCCCCC1
InChIInChI=1S/C13H24O3/c1-3-12(2,16)10-13(11(14)15)8-6-4-5-7-9-13/h16H,3-10H2,1-2H3,(H,14,15)
InChIKeyKLZPUSBJSXNSNM-UHFFFAOYSA-N
XLogP2.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methylbutyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 1-(2-hydroxy-2-methylbutyl)cycloheptane-1-carboxylic acid (CID 114497614) is 1-(2-hydroxy-2-methylbutyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxy-2-methylbutyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(2-hydroxy-2-methylbutyl)cycloheptane-1-carboxylic acid is CCC(C)(O)CC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-(2-hydroxy-2-methylbutyl)cycloheptane-1-carboxylic acid?
The InChIKey is KLZPUSBJSXNSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-3-12(2,16)10-13(11(14)15)8-6-4-5-7-9-13/h16H,3-10H2,1-2H3,(H,14,15).
What are the key properties of 1-(2-hydroxy-2-methylbutyl)cycloheptane-1-carboxylic acid?
1-(2-hydroxy-2-methylbutyl)cycloheptane-1-carboxylic acid has a molecular weight of 228.33 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methylbutyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 114497614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).