4-tert-butyl-1-hydroxycycloheptane-1-carboxylic acid

C12H22O3 — CID 65095145

IUPAC4-tert-butyl-1-hydroxycycloheptane-1-carboxylic acid
SMILESCC(C)(C)C1CCCC(O)(C(=O)O)CC1
InChIInChI=1S/C12H22O3/c1-11(2,3)9-5-4-7-12(15,8-6-9)10(13)14/h9,15H,4-8H2,1-3H3,(H,13,14)
InChIKeyVQHKAHIPTRAEHG-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.43
Rot. Bonds1

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

4-tert-butyl-1-hydroxycycloheptane-1-carboxylic acid (PubChem CID 65095145) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 4-tert-butyl-1-hydroxycycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-1-hydroxycycloheptane-1-carboxylic acid
PubChem CID65095145
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name4-tert-butyl-1-hydroxycycloheptane-1-carboxylic acid
SMILESCC(C)(C)C1CCCC(O)(C(=O)O)CC1
InChIInChI=1S/C12H22O3/c1-11(2,3)9-5-4-7-12(15,8-6-9)10(13)14/h9,15H,4-8H2,1-3H3,(H,13,14)
InChIKeyVQHKAHIPTRAEHG-UHFFFAOYSA-N
XLogP2.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-1-[cyclopropyl(formyl)amino]cycloheptane-1-carboxylic acid
CID 65094977
4-tert-butyl-1-[formyl(methyl)amino]cycloheptane-1-carboxylic acid
CID 65094924
4-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid
CID 79426221
acetic acid;tert-butylcyclohexane
CID 69013500
4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid
CID 79131613
1-anilino-4-tert-butylcycloheptane-1-carboxylic acid
CID 65095079
2-[4-tert-butyl-1-(dimethylamino)cycloheptyl]acetic acid
CID 65094580
4-tert-butyl-1-(1-chloroethenyl)cyclohexan-1-ol
CID 15695896
1-hydroxy-3-methylcyclopentane-1-carboxylic acid
CID 43142852
4-tert-butyl-1-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxylic acid
CID 79425798
4-tert-butyl-1-(methoxymethyl)cyclohexane-1-carboxylic acid
CID 103975916
4-tert-butyl-1-prop-2-ynylcyclohexane-1-carboxylic acid
CID 79421701

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-hydroxycycloheptane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-1-hydroxycycloheptane-1-carboxylic acid (CID 65095145) is 4-tert-butyl-1-hydroxycycloheptane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-1-hydroxycycloheptane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-1-hydroxycycloheptane-1-carboxylic acid is CC(C)(C)C1CCCC(O)(C(=O)O)CC1.
What is the InChIKey of 4-tert-butyl-1-hydroxycycloheptane-1-carboxylic acid?
The InChIKey is VQHKAHIPTRAEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-11(2,3)9-5-4-7-12(15,8-6-9)10(13)14/h9,15H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 4-tert-butyl-1-hydroxycycloheptane-1-carboxylic acid?
4-tert-butyl-1-hydroxycycloheptane-1-carboxylic acid has a molecular weight of 214.30 g/mol, XLogP of 2.43, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-hydroxycycloheptane-1-carboxylic acid is sourced from PubChem (CID 65095145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).