trans-(1R,2R)-2-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid

C14H18O2 — CID 94682447

IUPACtrans-(1R,2R)-2-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Cc1ccc([C@@H]2C[C@H]2C(=O)O)cc1
InChIInChI=1S/C14H18O2/c1-9(2)7-10-3-5-11(6-4-10)12-8-13(12)14(15)16/h3-6,9,12-13H,7-8H2,1-2H3,(H,15,16)/t12-,13+/m0/s1
InChIKeyKJKXMMRJFSNMAJ-QWHCGFSZSA-N
MW218.30 g/mol
LogP3.07
Rot. Bonds4

About trans-(1R,2R)-2-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 94682447) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID94682447
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Nametrans-(1R,2R)-2-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Cc1ccc([C@@H]2C[C@H]2C(=O)O)cc1
InChIInChI=1S/C14H18O2/c1-9(2)7-10-3-5-11(6-4-10)12-8-13(12)14(15)16/h3-6,9,12-13H,7-8H2,1-2H3,(H,15,16)/t12-,13+/m0/s1
InChIKeyKJKXMMRJFSNMAJ-QWHCGFSZSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid (CID 94682447) is trans-(1R,2R)-2-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid is CC(C)Cc1ccc([C@@H]2C[C@H]2C(=O)O)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is KJKXMMRJFSNMAJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H18O2/c1-9(2)7-10-3-5-11(6-4-10)12-8-13(12)14(15)16/h3-6,9,12-13H,7-8H2,1-2H3,(H,15,16)/t12-,13+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 218.30 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 94682447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).