(1S,4R)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylic acid

C6H8O3 — CID 55301043

IUPAC(1S,4R)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1C=C[C@H]1CO
InChIInChI=1S/C6H8O3/c7-3-4-1-2-5(4)6(8)9/h1-2,4-5,7H,3H2,(H,8,9)/t4-,5-/m0/s1
InChIKeySSLHXKHCCJOJIW-WHFBIAKZSA-N
MW128.13 g/mol
LogP-0.13
Rot. Bonds2

About (1S,4R)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylic acid

(1S,4R)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylic acid (PubChem CID 55301043) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is (1S,4R)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylic acid
PubChem CID55301043
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name(1S,4R)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1C=C[C@H]1CO
InChIInChI=1S/C6H8O3/c7-3-4-1-2-5(4)6(8)9/h1-2,4-5,7H,3H2,(H,8,9)/t4-,5-/m0/s1
InChIKeySSLHXKHCCJOJIW-WHFBIAKZSA-N
XLogP-0.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4R)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid
CID 10855713
Cyclobut-3-ene-1,2-dicarboxylic acid
CID 22316112
CID 130907074
CID 130907074
[Hydroxy-[4-[hydroxy(oxoniumylidene)methyl]cyclobut-2-en-1-yl]methylidene]oxidanium
CID 134898092
(1R,4S)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid
CID 13931697
(1S,4R)-4-butoxycarbonylcyclobut-2-ene-1-carboxylic acid
CID 21628858
Methyl-4-hydroxy-3-vinylbutyrate
CID 18918398
(1R,4R)-4-methoxycarbonylcyclobut-2-ene-1-carboxylic acid
CID 45084877
2-(2-Hydroxyethyl)but-3-enoic acid
CID 54339162
2-(2-Hydroxyethyl)hex-3-enoic acid
CID 54442770
(3R)-3-(hydroxymethyl)pent-4-enoic acid
CID 55303108
(E)-2-(2-hydroxyethyl)hex-3-enoic acid
CID 87734574

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylic acid?
The IUPAC name of (1S,4R)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylic acid (CID 55301043) is (1S,4R)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylic acid?
The canonical SMILES for (1S,4R)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylic acid is O=C(O)[C@H]1C=C[C@H]1CO.
What is the InChIKey of (1S,4R)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylic acid?
The InChIKey is SSLHXKHCCJOJIW-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H8O3/c7-3-4-1-2-5(4)6(8)9/h1-2,4-5,7H,3H2,(H,8,9)/t4-,5-/m0/s1.
What are the key properties of (1S,4R)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylic acid?
(1S,4R)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylic acid has a molecular weight of 128.13 g/mol, XLogP of -0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-(hydroxymethyl)cyclobut-2-ene-1-carboxylic acid is sourced from PubChem (CID 55301043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).