2-[(1S,2S)-2-(2-methoxyethoxymethoxy)cyclohexyl]acetaldehyde

C12H22O4 — CID 101178614

IUPAC2-[(1S,2S)-2-(2-methoxyethoxymethoxy)cyclohexyl]acetaldehyde
SMILESCOCCOCO[C@H]1CCCC[C@H]1CC=O
InChIInChI=1S/C12H22O4/c1-14-8-9-15-10-16-12-5-3-2-4-11(12)6-7-13/h7,11-12H,2-6,8-10H2,1H3/t11-,12-/m0/s1
InChIKeyCPNXSOBMWUTLAO-RYUDHWBXSA-N
MW230.30 g/mol
LogP1.77
Rot. Bonds8

About 2-[(1S,2S)-2-(2-methoxyethoxymethoxy)cyclohexyl]acetaldehyde

2-[(1S,2S)-2-(2-methoxyethoxymethoxy)cyclohexyl]acetaldehyde (PubChem CID 101178614) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-[(1S,2S)-2-(2-methoxyethoxymethoxy)cyclohexyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,2S)-2-(2-methoxyethoxymethoxy)cyclohexyl]acetaldehyde
PubChem CID101178614
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-[(1S,2S)-2-(2-methoxyethoxymethoxy)cyclohexyl]acetaldehyde
SMILESCOCCOCO[C@H]1CCCC[C@H]1CC=O
InChIInChI=1S/C12H22O4/c1-14-8-9-15-10-16-12-5-3-2-4-11(12)6-7-13/h7,11-12H,2-6,8-10H2,1H3/t11-,12-/m0/s1
InChIKeyCPNXSOBMWUTLAO-RYUDHWBXSA-N
XLogP1.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1S,2S)-2-(2-methoxyethoxymethoxy)cyclohexyl]acetaldehyde 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 2-[(1S,2S)-2-(2-methoxyethoxymethoxy)cyclohexyl]acetaldehyde?
The IUPAC name of 2-[(1S,2S)-2-(2-methoxyethoxymethoxy)cyclohexyl]acetaldehyde (CID 101178614) is 2-[(1S,2S)-2-(2-methoxyethoxymethoxy)cyclohexyl]acetaldehyde.
What is the SMILES notation for 2-[(1S,2S)-2-(2-methoxyethoxymethoxy)cyclohexyl]acetaldehyde?
The canonical SMILES for 2-[(1S,2S)-2-(2-methoxyethoxymethoxy)cyclohexyl]acetaldehyde is COCCOCO[C@H]1CCCC[C@H]1CC=O.
What is the InChIKey of 2-[(1S,2S)-2-(2-methoxyethoxymethoxy)cyclohexyl]acetaldehyde?
The InChIKey is CPNXSOBMWUTLAO-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H22O4/c1-14-8-9-15-10-16-12-5-3-2-4-11(12)6-7-13/h7,11-12H,2-6,8-10H2,1H3/t11-,12-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-(2-methoxyethoxymethoxy)cyclohexyl]acetaldehyde?
2-[(1S,2S)-2-(2-methoxyethoxymethoxy)cyclohexyl]acetaldehyde has a molecular weight of 230.30 g/mol, XLogP of 1.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-(2-methoxyethoxymethoxy)cyclohexyl]acetaldehyde is sourced from PubChem (CID 101178614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).