trans-(1S,2S)-2-(dihydroxymethyl)cyclopropane-1-carboxylic acid

C5H8O4 — CID 89399959

IUPACtrans-(1S,2S)-2-(dihydroxymethyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1C(O)O
InChIInChI=1S/C5H8O4/c6-4(7)2-1-3(2)5(8)9/h2-4,6-7H,1H2,(H,8,9)/t2-,3-/m0/s1
InChIKeyNBYTYGLYMOITOA-HRFVKAFMSA-N
MW132.11 g/mol
LogP-0.98
Rot. Bonds2

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

trans-(1S,2S)-2-(dihydroxymethyl)cyclopropane-1-carboxylic acid (PubChem CID 89399959) has the molecular formula C5H8O4 and a molecular weight of 132.11 g/mol. Its IUPAC name is trans-(1S,2S)-2-(dihydroxymethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(dihydroxymethyl)cyclopropane-1-carboxylic acid
PubChem CID89399959
Molecular FormulaC5H8O4
Molecular Weight132.11 g/mol
Exact Mass132.04
IUPAC Nametrans-(1S,2S)-2-(dihydroxymethyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1C(O)O
InChIInChI=1S/C5H8O4/c6-4(7)2-1-3(2)5(8)9/h2-4,6-7H,1H2,(H,8,9)/t2-,3-/m0/s1
InChIKeyNBYTYGLYMOITOA-HRFVKAFMSA-N
XLogP-0.98
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.11
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(dihydroxymethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-(dihydroxymethyl)cyclopropane-1-carboxylic acid (CID 89399959) is trans-(1S,2S)-2-(dihydroxymethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-(dihydroxymethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-(dihydroxymethyl)cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@@H]1C(O)O.
What is the InChIKey of trans-(1S,2S)-2-(dihydroxymethyl)cyclopropane-1-carboxylic acid?
The InChIKey is NBYTYGLYMOITOA-HRFVKAFMSA-N. The full InChI is InChI=1S/C5H8O4/c6-4(7)2-1-3(2)5(8)9/h2-4,6-7H,1H2,(H,8,9)/t2-,3-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(dihydroxymethyl)cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-(dihydroxymethyl)cyclopropane-1-carboxylic acid has a molecular weight of 132.11 g/mol, XLogP of -0.98, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(dihydroxymethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 89399959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).