1-(dihydroxymethyl)cyclopropane-1-carboxylic acid

C5H8O4 — CID 123970156

IUPAC1-(dihydroxymethyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(O)O)CC1
InChIInChI=1S/C5H8O4/c6-3(7)5(1-2-5)4(8)9/h3,6-7H,1-2H2,(H,8,9)
InChIKeyRVPRTVHNEMASOJ-UHFFFAOYSA-N
MW132.12 g/mol
LogP-0.84
Rot. Bonds2

About 1-(dihydroxymethyl)cyclopropane-1-carboxylic acid

1-(dihydroxymethyl)cyclopropane-1-carboxylic acid (PubChem CID 123970156) has the molecular formula C5H8O4 and a molecular weight of 132.12 g/mol. Its IUPAC name is 1-(dihydroxymethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(dihydroxymethyl)cyclopropane-1-carboxylic acid
PubChem CID123970156
Molecular FormulaC5H8O4
Molecular Weight132.12 g/mol
Exact Mass132.04
IUPAC Name1-(dihydroxymethyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(C(O)O)CC1
InChIInChI=1S/C5H8O4/c6-3(7)5(1-2-5)4(8)9/h3,6-7H,1-2H2,(H,8,9)
InChIKeyRVPRTVHNEMASOJ-UHFFFAOYSA-N
XLogP-0.84
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.12
LogP ≤ 5-0.84
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 1-(dihydroxymethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(dihydroxymethyl)cyclopropane-1-carboxylic acid (CID 123970156) is 1-(dihydroxymethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(dihydroxymethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(dihydroxymethyl)cyclopropane-1-carboxylic acid is O=C(O)C1(C(O)O)CC1.
What is the InChIKey of 1-(dihydroxymethyl)cyclopropane-1-carboxylic acid?
The InChIKey is RVPRTVHNEMASOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4/c6-3(7)5(1-2-5)4(8)9/h3,6-7H,1-2H2,(H,8,9).
What are the key properties of 1-(dihydroxymethyl)cyclopropane-1-carboxylic acid?
1-(dihydroxymethyl)cyclopropane-1-carboxylic acid has a molecular weight of 132.12 g/mol, XLogP of -0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dihydroxymethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123970156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).