trans-(1S,2S)-2-(1-hydroxy-2,2-dimethylpropyl)cyclopropane-1-carboxylic acid

C9H16O3 — CID 131049067

IUPACtrans-(1S,2S)-2-(1-hydroxy-2,2-dimethylpropyl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)C(O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C9H16O3/c1-9(2,3)7(10)5-4-6(5)8(11)12/h5-7,10H,4H2,1-3H3,(H,11,12)/t5-,6-,7?/m0/s1
InChIKeyZBAKVFSUJWDMKK-WABBHOIFSA-N
MW172.22 g/mol
LogP1.11
Rot. Bonds2

About trans-(1S,2S)-2-(1-hydroxy-2,2-dimethylpropyl)cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-(1-hydroxy-2,2-dimethylpropyl)cyclopropane-1-carboxylic acid (PubChem CID 131049067) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is trans-(1S,2S)-2-(1-hydroxy-2,2-dimethylpropyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(1-hydroxy-2,2-dimethylpropyl)cyclopropane-1-carboxylic acid
PubChem CID131049067
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nametrans-(1S,2S)-2-(1-hydroxy-2,2-dimethylpropyl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)C(O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C9H16O3/c1-9(2,3)7(10)5-4-6(5)8(11)12/h5-7,10H,4H2,1-3H3,(H,11,12)/t5-,6-,7?/m0/s1
InChIKeyZBAKVFSUJWDMKK-WABBHOIFSA-N
XLogP1.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(1-hydroxy-2,2-dimethylpropyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-(1-hydroxy-2,2-dimethylpropyl)cyclopropane-1-carboxylic acid (CID 131049067) is trans-(1S,2S)-2-(1-hydroxy-2,2-dimethylpropyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-(1-hydroxy-2,2-dimethylpropyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-(1-hydroxy-2,2-dimethylpropyl)cyclopropane-1-carboxylic acid is CC(C)(C)C(O)[C@H]1C[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-(1-hydroxy-2,2-dimethylpropyl)cyclopropane-1-carboxylic acid?
The InChIKey is ZBAKVFSUJWDMKK-WABBHOIFSA-N. The full InChI is InChI=1S/C9H16O3/c1-9(2,3)7(10)5-4-6(5)8(11)12/h5-7,10H,4H2,1-3H3,(H,11,12)/t5-,6-,7?/m0/s1.
What are the key properties of trans-(1S,2S)-2-(1-hydroxy-2,2-dimethylpropyl)cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-(1-hydroxy-2,2-dimethylpropyl)cyclopropane-1-carboxylic acid has a molecular weight of 172.22 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(1-hydroxy-2,2-dimethylpropyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 131049067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).