1-(3,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C14H18O2 — CID 131432400

IUPAC1-(3,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1cc(C)cc(C2(C(=O)O)CC2(C)C)c1
InChIInChI=1S/C14H18O2/c1-9-5-10(2)7-11(6-9)14(12(15)16)8-13(14,3)4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeySEFLJTBMMSHCTR-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.06
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid

1-(3,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 131432400) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID131432400
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name1-(3,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1cc(C)cc(C2(C(=O)O)CC2(C)C)c1
InChIInChI=1S/C14H18O2/c1-9-5-10(2)7-11(6-9)14(12(15)16)8-13(14,3)4/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeySEFLJTBMMSHCTR-UHFFFAOYSA-N
XLogP3.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 131432400) is 1-(3,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is Cc1cc(C)cc(C2(C(=O)O)CC2(C)C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is SEFLJTBMMSHCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-9-5-10(2)7-11(6-9)14(12(15)16)8-13(14,3)4/h5-7H,8H2,1-4H3,(H,15,16).
What are the key properties of 1-(3,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
1-(3,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 218.30 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 131432400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).