trans-(1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylic acid

C6H8O2 — CID 55299778

IUPACtrans-(1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylic acid
SMILESC=C1[C@@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C6H8O2/c1-3-4(2)5(3)6(7)8/h4-5H,1H2,2H3,(H,7,8)/t4-,5-/m1/s1
InChIKeyCHRSGCWSQDLAGW-RFZPGFLSSA-N
MW112.13 g/mol
LogP0.89
Rot. Bonds1

About trans-(1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylic acid

trans-(1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylic acid (PubChem CID 55299778) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is trans-(1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylic acid
PubChem CID55299778
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Nametrans-(1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylic acid
SMILESC=C1[C@@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C6H8O2/c1-3-4(2)5(3)6(7)8/h4-5H,1H2,2H3,(H,7,8)/t4-,5-/m1/s1
InChIKeyCHRSGCWSQDLAGW-RFZPGFLSSA-N
XLogP0.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylic acid (CID 55299778) is trans-(1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylic acid is C=C1[C@@H](C(=O)O)[C@@H]1C.
What is the InChIKey of trans-(1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylic acid?
The InChIKey is CHRSGCWSQDLAGW-RFZPGFLSSA-N. The full InChI is InChI=1S/C6H8O2/c1-3-4(2)5(3)6(7)8/h4-5H,1H2,2H3,(H,7,8)/t4-,5-/m1/s1.
What are the key properties of trans-(1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylic acid has a molecular weight of 112.13 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-methyl-3-methylidenecyclopropane-1-carboxylic acid is sourced from PubChem (CID 55299778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).