benzene;2,2-dimethylcyclopropane-1-carboxylic acid

C12H16O2 — CID 144977859

IUPACbenzene;2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)CC1C(=O)O.c1ccccc1
InChIInChI=1S/C6H10O2.C6H6/c1-6(2)3-4(6)5(7)8;1-2-4-6-5-3-1/h4H,3H2,1-2H3,(H,7,8);1-6H
InChIKeyWOMJTWQPTRBNLC-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.80
Rot. Bonds1

About benzene;2,2-dimethylcyclopropane-1-carboxylic acid

benzene;2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 144977859) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is benzene;2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namebenzene;2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID144977859
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Namebenzene;2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)CC1C(=O)O.c1ccccc1
InChIInChI=1S/C6H10O2.C6H6/c1-6(2)3-4(6)5(7)8;1-2-4-6-5-3-1/h4H,3H2,1-2H3,(H,7,8);1-6H
InChIKeyWOMJTWQPTRBNLC-UHFFFAOYSA-N
XLogP2.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of benzene;2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of benzene;2,2-dimethylcyclopropane-1-carboxylic acid (CID 144977859) is benzene;2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for benzene;2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for benzene;2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)CC1C(=O)O.c1ccccc1.
What is the InChIKey of benzene;2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is WOMJTWQPTRBNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2.C6H6/c1-6(2)3-4(6)5(7)8;1-2-4-6-5-3-1/h4H,3H2,1-2H3,(H,7,8);1-6H.
What are the key properties of benzene;2,2-dimethylcyclopropane-1-carboxylic acid?
benzene;2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 192.26 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 144977859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).