4-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid

C17H30O3 — CID 79426221

IUPAC4-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(CC2(O)CCCC2)(C(=O)O)CC1
InChIInChI=1S/C17H30O3/c1-15(2,3)13-6-10-16(11-7-13,14(18)19)12-17(20)8-4-5-9-17/h13,20H,4-12H2,1-3H3,(H,18,19)
InChIKeyZSMOUZRXQIMKLR-UHFFFAOYSA-N
MW282.42 g/mol
LogP3.99
Rot. Bonds3

About 4-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid

4-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 79426221) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 4-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid
PubChem CID79426221
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name4-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(CC2(O)CCCC2)(C(=O)O)CC1
InChIInChI=1S/C17H30O3/c1-15(2,3)13-6-10-16(11-7-13,14(18)19)12-17(20)8-4-5-9-17/h13,20H,4-12H2,1-3H3,(H,18,19)
InChIKeyZSMOUZRXQIMKLR-UHFFFAOYSA-N
XLogP3.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1-hydroxycyclopentyl)methyl]-4,4-dimethylcyclohexane-1-carboxylic acid
CID 79429318
4-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid
CID 79424914
1-[(1-hydroxycyclopentyl)methyl]cyclobutane-1-carboxylic acid
CID 79424868
1-[(1-hydroxycyclohexyl)methyl]cyclobutane-1-carboxylic acid
CID 79426153
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
4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid
CID 79425033
4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79424929
4-[(1-hydroxycyclopentyl)methyl]oxane-4-carboxylic acid
CID 79425395
1-[(1-hydroxycyclohexyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 79426055
4-tert-butyl-1-(5-hydroxypentyl)cyclohexane-1-carboxylic acid
CID 79425693

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid (CID 79426221) is 4-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid is CC(C)(C)C1CCC(CC2(O)CCCC2)(C(=O)O)CC1.
What is the InChIKey of 4-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZSMOUZRXQIMKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-15(2,3)13-6-10-16(11-7-13,14(18)19)12-17(20)8-4-5-9-17/h13,20H,4-12H2,1-3H3,(H,18,19).
What are the key properties of 4-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid?
4-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 282.42 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79426221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).