1-[(2,5-dimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid

C16H20O2 — CID 154165610

IUPAC1-[(2,5-dimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCc1ccc(C)c(CC23CCCC2C3C(=O)O)c1
InChIInChI=1S/C16H20O2/c1-10-5-6-11(2)12(8-10)9-16-7-3-4-13(16)14(16)15(17)18/h5-6,8,13-14H,3-4,7,9H2,1-2H3,(H,17,18)
InChIKeyBKBHEGTZXLRVDR-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.35
Rot. Bonds3

About 1-[(2,5-dimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid

1-[(2,5-dimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 154165610) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID154165610
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name1-[(2,5-dimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCc1ccc(C)c(CC23CCCC2C3C(=O)O)c1
InChIInChI=1S/C16H20O2/c1-10-5-6-11(2)12(8-10)9-16-7-3-4-13(16)14(16)15(17)18/h5-6,8,13-14H,3-4,7,9H2,1-2H3,(H,17,18)
InChIKeyBKBHEGTZXLRVDR-UHFFFAOYSA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-amino-1-[(2,5-dimethylphenyl)methyl]cyclohexan-1-ol
CID 80561179
2-[(2,5-dimethylphenyl)methyl]thiolane-2-carboxylic acid
CID 83174492
1-[(2,5-dimethylphenyl)methyl]-4-methylcyclohexan-1-ol
CID 54958001
3-[(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 63132715
3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid
CID 63015767
1-cyclohexyl-2-(2,5-dimethylphenyl)ethanone
CID 61482005
3-[(2,5-dimethylphenyl)methyl]oxolane-3-carboxylic acid
CID 62740971
2-tert-butyl-1-[(2,5-dimethylphenyl)methyl]cyclohexan-1-ol
CID 63407081
trans-(1R,2R)-2-[[2-(2,5-dimethylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 95363924
1-[(2,5-dimethylphenyl)methyl]-4,4-dimethylcycloheptan-1-ol
CID 65085641
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-(2,5-dimethylphenyl)acetamide
CID 114304114
1-(1-aminocyclobutyl)-2-(2,5-dimethylphenyl)ethanone
CID 116598569

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid (CID 154165610) is 1-[(2,5-dimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid is Cc1ccc(C)c(CC23CCCC2C3C(=O)O)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is BKBHEGTZXLRVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-10-5-6-11(2)12(8-10)9-16-7-3-4-13(16)14(16)15(17)18/h5-6,8,13-14H,3-4,7,9H2,1-2H3,(H,17,18).
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
1-[(2,5-dimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 244.33 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]bicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 154165610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).