trans-(1R,2S)-2-propan-2-ylcyclopropane-1-carboxylic acid

C7H12O2 — CID 59617928

IUPACtrans-(1R,2S)-2-propan-2-ylcyclopropane-1-carboxylic acid
SMILESCC(C)[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C7H12O2/c1-4(2)5-3-6(5)7(8)9/h4-6H,3H2,1-2H3,(H,8,9)/t5-,6+/m0/s1
InChIKeyHBYCKISMJZSUDJ-NTSWFWBYSA-N
MW128.17 g/mol
LogP1.36
Rot. Bonds2

About trans-(1R,2S)-2-propan-2-ylcyclopropane-1-carboxylic acid

trans-(1R,2S)-2-propan-2-ylcyclopropane-1-carboxylic acid (PubChem CID 59617928) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is trans-(1R,2S)-2-propan-2-ylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-propan-2-ylcyclopropane-1-carboxylic acid
PubChem CID59617928
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Nametrans-(1R,2S)-2-propan-2-ylcyclopropane-1-carboxylic acid
SMILESCC(C)[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C7H12O2/c1-4(2)5-3-6(5)7(8)9/h4-6H,3H2,1-2H3,(H,8,9)/t5-,6+/m0/s1
InChIKeyHBYCKISMJZSUDJ-NTSWFWBYSA-N
XLogP1.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-methyl-2-propan-2-ylcyclohexane-1-carboxylic acid;hydrochloride
CID 66645461
trans-(1S,2R)-2-propan-2-ylcyclopropane-1-carboxamide
CID 130399557
trans-(1S,2S)-2-(dihydroxymethyl)cyclopropane-1-carboxylic acid
CID 89399959
4-hydroxy-5-propan-2-ylcyclohexane-1,3-dicarboxylic acid
CID 168747858
cis-(1R,5R)-2-methyl-5-propan-2-ylcyclopentane-1-carboxylic acid
CID 89365384
trans-(1S,2S)-2-(1-hydroxy-2,2-dimethylpropyl)cyclopropane-1-carboxylic acid
CID 131049067
(1S,2S,5R)-2-methyl-5-propan-2-ylcyclopentane-1-carboxylic acid
CID 7054177
(3R,4S)-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 7146007
(1R,2S,4R,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylic acid
CID 68905410
4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
CID 53398420
2-[1-(2,6-dichlorophenyl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 83925000
2-[1-(4-methylphenyl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 83930911

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-propan-2-ylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-propan-2-ylcyclopropane-1-carboxylic acid (CID 59617928) is trans-(1R,2S)-2-propan-2-ylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-propan-2-ylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-propan-2-ylcyclopropane-1-carboxylic acid is CC(C)[C@@H]1C[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2S)-2-propan-2-ylcyclopropane-1-carboxylic acid?
The InChIKey is HBYCKISMJZSUDJ-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4(2)5-3-6(5)7(8)9/h4-6H,3H2,1-2H3,(H,8,9)/t5-,6+/m0/s1.
What are the key properties of trans-(1R,2S)-2-propan-2-ylcyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-propan-2-ylcyclopropane-1-carboxylic acid has a molecular weight of 128.17 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-propan-2-ylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59617928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).