(1S)-1-methylcyclobut-2-ene-1-carbaldehyde

C6H8O — CID 173492994

IUPAC(1S)-1-methylcyclobut-2-ene-1-carbaldehyde
SMILESC[C@@]1(C=O)C=CC1
InChIInChI=1S/C6H8O/c1-6(5-7)3-2-4-6/h2-3,5H,4H2,1H3/t6-/m1/s1
InChIKeyDXSKLJDKDMQJHQ-ZCFIWIBFSA-N
MW96.13 g/mol
LogP1.15
Rot. Bonds1

About (1S)-1-methylcyclobut-2-ene-1-carbaldehyde

(1S)-1-methylcyclobut-2-ene-1-carbaldehyde (PubChem CID 173492994) has the molecular formula C6H8O and a molecular weight of 96.13 g/mol. Its IUPAC name is (1S)-1-methylcyclobut-2-ene-1-carbaldehyde.

Molecular Properties

Compound Name(1S)-1-methylcyclobut-2-ene-1-carbaldehyde
PubChem CID173492994
Molecular FormulaC6H8O
Molecular Weight96.13 g/mol
Exact Mass96.06
IUPAC Name(1S)-1-methylcyclobut-2-ene-1-carbaldehyde
SMILESC[C@@]1(C=O)C=CC1
InChIInChI=1S/C6H8O/c1-6(5-7)3-2-4-6/h2-3,5H,4H2,1H3/t6-/m1/s1
InChIKeyDXSKLJDKDMQJHQ-ZCFIWIBFSA-N
XLogP1.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S)-1-methylcyclobut-2-ene-1-carbaldehyde with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-methylcyclobut-2-ene-1-carbaldehyde?
The IUPAC name of (1S)-1-methylcyclobut-2-ene-1-carbaldehyde (CID 173492994) is (1S)-1-methylcyclobut-2-ene-1-carbaldehyde.
What is the SMILES notation for (1S)-1-methylcyclobut-2-ene-1-carbaldehyde?
The canonical SMILES for (1S)-1-methylcyclobut-2-ene-1-carbaldehyde is C[C@@]1(C=O)C=CC1.
What is the InChIKey of (1S)-1-methylcyclobut-2-ene-1-carbaldehyde?
The InChIKey is DXSKLJDKDMQJHQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H8O/c1-6(5-7)3-2-4-6/h2-3,5H,4H2,1H3/t6-/m1/s1.
What are the key properties of (1S)-1-methylcyclobut-2-ene-1-carbaldehyde?
(1S)-1-methylcyclobut-2-ene-1-carbaldehyde has a molecular weight of 96.13 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-methylcyclobut-2-ene-1-carbaldehyde is sourced from PubChem (CID 173492994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).