trans-(1S,3S)-2,2-dimethyl-3-(3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid

C15H20O2 — CID 178197587

IUPACtrans-(1S,3S)-2,2-dimethyl-3-(3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
SMILESCC(C)c1cccc([C@H]2[C@H](C(=O)O)C2(C)C)c1
InChIInChI=1S/C15H20O2/c1-9(2)10-6-5-7-11(8-10)12-13(14(16)17)15(12,3)4/h5-9,12-13H,1-4H3,(H,16,17)/t12-,13+/m0/s1
InChIKeyGLLKMSZBENHSLE-QWHCGFSZSA-N
MW232.32 g/mol
LogP3.63
Rot. Bonds3

About trans-(1S,3S)-2,2-dimethyl-3-(3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid

trans-(1S,3S)-2,2-dimethyl-3-(3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 178197587) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is trans-(1S,3S)-2,2-dimethyl-3-(3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-2,2-dimethyl-3-(3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
PubChem CID178197587
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Nametrans-(1S,3S)-2,2-dimethyl-3-(3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
SMILESCC(C)c1cccc([C@H]2[C@H](C(=O)O)C2(C)C)c1
InChIInChI=1S/C15H20O2/c1-9(2)10-6-5-7-11(8-10)12-13(14(16)17)15(12,3)4/h5-9,12-13H,1-4H3,(H,16,17)/t12-,13+/m0/s1
InChIKeyGLLKMSZBENHSLE-QWHCGFSZSA-N
XLogP3.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-(3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-2,2-dimethyl-3-(3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid (CID 178197587) is trans-(1S,3S)-2,2-dimethyl-3-(3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-2,2-dimethyl-3-(3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-2,2-dimethyl-3-(3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid is CC(C)c1cccc([C@H]2[C@H](C(=O)O)C2(C)C)c1.
What is the InChIKey of trans-(1S,3S)-2,2-dimethyl-3-(3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is GLLKMSZBENHSLE-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H20O2/c1-9(2)10-6-5-7-11(8-10)12-13(14(16)17)15(12,3)4/h5-9,12-13H,1-4H3,(H,16,17)/t12-,13+/m0/s1.
What are the key properties of trans-(1S,3S)-2,2-dimethyl-3-(3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid?
trans-(1S,3S)-2,2-dimethyl-3-(3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 232.32 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-2,2-dimethyl-3-(3-propan-2-ylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 178197587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).