trans-(1S,2R)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylic acid

C6H10O4 — CID 70114755

IUPACtrans-(1S,2R)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(CO)C[C@H]1CO
InChIInChI=1S/C6H10O4/c7-2-4-1-6(4,3-8)5(9)10/h4,7-8H,1-3H2,(H,9,10)/t4-,6+/m0/s1
InChIKeyCERCEHCGKDSLJS-UJURSFKZSA-N
MW146.14 g/mol
LogP-0.94
Rot. Bonds3

About trans-(1S,2R)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylic acid

trans-(1S,2R)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylic acid (PubChem CID 70114755) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is trans-(1S,2R)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylic acid
PubChem CID70114755
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Nametrans-(1S,2R)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@]1(CO)C[C@H]1CO
InChIInChI=1S/C6H10O4/c7-2-4-1-6(4,3-8)5(9)10/h4,7-8H,1-3H2,(H,9,10)/t4-,6+/m0/s1
InChIKeyCERCEHCGKDSLJS-UJURSFKZSA-N
XLogP-0.94
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1,2-bis(hydroxymethyl)cyclopropane-1-carboxylate
CID 12035454
2-ethylsulfonyl-1-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 102568948
trans-(1R,2S)-1-ethyl-2-(methoxymethyl)cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-(hydroxymethyl)-1-(methylamino)cyclopropane-1-carboxylic acid
CID 159639434
cis-(1S,2R)-1-amino-2-(hydroxymethyl)cyclobutane-1-carboxylic acid
CID 11804894
cis-(1R,2S)-1-amino-2-(hydroxymethyl)cyclobutane-1-carboxylic acid
CID 11062512
1-tert-butylsulfanyl-2-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 82984060
cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid
CID 10954383
2-ethyl-1-hexadecylcyclopropane-1-carboxylic acid
CID 57080968
(1S)-1-ethyl-2-fluorocyclopropane-1-carboxylic acid
CID 155897633
[(1R)-2,2-difluorocyclopropyl]methanol
CID 7171885
1-amino-3-(hydroxymethyl)cyclobutane-1-carboxylic acid;hydrochloride
CID 105439814
2-(hydroxymethyl)bicyclo[4.1.0]heptane-2-carboxylic acid
CID 167305094

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylic acid (CID 70114755) is trans-(1S,2R)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylic acid is O=C(O)[C@@]1(CO)C[C@H]1CO.
What is the InChIKey of trans-(1S,2R)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylic acid?
The InChIKey is CERCEHCGKDSLJS-UJURSFKZSA-N. The full InChI is InChI=1S/C6H10O4/c7-2-4-1-6(4,3-8)5(9)10/h4,7-8H,1-3H2,(H,9,10)/t4-,6+/m0/s1.
What are the key properties of trans-(1S,2R)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylic acid?
trans-(1S,2R)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylic acid has a molecular weight of 146.14 g/mol, XLogP of -0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1,2-bis(hydroxymethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70114755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).