2-[(1S,2S)-5,5-dimethyl-2-octoxycyclohexyl]acetaldehyde

C18H34O2 — CID 57075289

IUPAC2-[(1S,2S)-5,5-dimethyl-2-octoxycyclohexyl]acetaldehyde
SMILESCCCCCCCCO[C@H]1CCC(C)(C)C[C@H]1CC=O
InChIInChI=1S/C18H34O2/c1-4-5-6-7-8-9-14-20-17-10-12-18(2,3)15-16(17)11-13-19/h13,16-17H,4-12,14-15H2,1-3H3/t16-,17+/m1/s1
InChIKeyLWLSCPPGGDJBSA-SJORKVTESA-N
MW282.47 g/mol
LogP5.15
Rot. Bonds10

About 2-[(1S,2S)-5,5-dimethyl-2-octoxycyclohexyl]acetaldehyde

2-[(1S,2S)-5,5-dimethyl-2-octoxycyclohexyl]acetaldehyde (PubChem CID 57075289) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is 2-[(1S,2S)-5,5-dimethyl-2-octoxycyclohexyl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,2S)-5,5-dimethyl-2-octoxycyclohexyl]acetaldehyde
PubChem CID57075289
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name2-[(1S,2S)-5,5-dimethyl-2-octoxycyclohexyl]acetaldehyde
SMILESCCCCCCCCO[C@H]1CCC(C)(C)C[C@H]1CC=O
InChIInChI=1S/C18H34O2/c1-4-5-6-7-8-9-14-20-17-10-12-18(2,3)15-16(17)11-13-19/h13,16-17H,4-12,14-15H2,1-3H3/t16-,17+/m1/s1
InChIKeyLWLSCPPGGDJBSA-SJORKVTESA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S,2S)-5,5-dimethyl-2-octoxycyclohexyl]acetaldehyde 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

2-[(1R,2R,3S,4S)-3-heptoxy-2-bicyclo[2.2.1]heptanyl]acetaldehyde
CID 88658175
(2-hexoxycyclopentyl) formate
CID 57110309
2-hexyl-4,4-dimethylcyclohexan-1-amine
CID 81013830
4-decoxy-2,2,6,6-tetramethylpiperidine
CID 141105994
1-(2-methoxy-3,3-dimethyl-6-octoxycyclohexyl)ethanone
CID 19699689
heptoxycyclopropane
CID 54099544
2-octoxycyclohexan-1-amine
CID 43127889
2-hexyl-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81021000
N-[2-(4,4-dimethylcyclohexyl)oxyethyl]hexan-1-amine
CID 114342569
3-heptoxypropanal
CID 59708059
2-hexoxycyclododecan-1-amine
CID 43127854
CID 90849890
CID 90849890

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-5,5-dimethyl-2-octoxycyclohexyl]acetaldehyde?
The IUPAC name of 2-[(1S,2S)-5,5-dimethyl-2-octoxycyclohexyl]acetaldehyde (CID 57075289) is 2-[(1S,2S)-5,5-dimethyl-2-octoxycyclohexyl]acetaldehyde.
What is the SMILES notation for 2-[(1S,2S)-5,5-dimethyl-2-octoxycyclohexyl]acetaldehyde?
The canonical SMILES for 2-[(1S,2S)-5,5-dimethyl-2-octoxycyclohexyl]acetaldehyde is CCCCCCCCO[C@H]1CCC(C)(C)C[C@H]1CC=O.
What is the InChIKey of 2-[(1S,2S)-5,5-dimethyl-2-octoxycyclohexyl]acetaldehyde?
The InChIKey is LWLSCPPGGDJBSA-SJORKVTESA-N. The full InChI is InChI=1S/C18H34O2/c1-4-5-6-7-8-9-14-20-17-10-12-18(2,3)15-16(17)11-13-19/h13,16-17H,4-12,14-15H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of 2-[(1S,2S)-5,5-dimethyl-2-octoxycyclohexyl]acetaldehyde?
2-[(1S,2S)-5,5-dimethyl-2-octoxycyclohexyl]acetaldehyde has a molecular weight of 282.47 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-5,5-dimethyl-2-octoxycyclohexyl]acetaldehyde is sourced from PubChem (CID 57075289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).