(3S)-3-acetyloctanal

C10H18O2 — CID 86289943

IUPAC(3S)-3-acetyloctanal
SMILESCCCCC[C@@H](CC=O)C(C)=O
InChIInChI=1S/C10H18O2/c1-3-4-5-6-10(7-8-11)9(2)12/h8,10H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyBMGJNRYEOPZWHH-JTQLQIEISA-N
MW170.25 g/mol
LogP2.36
Rot. Bonds7

About (3S)-3-acetyloctanal

(3S)-3-acetyloctanal (PubChem CID 86289943) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (3S)-3-acetyloctanal.

Molecular Properties

Compound Name(3S)-3-acetyloctanal
PubChem CID86289943
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(3S)-3-acetyloctanal
SMILESCCCCC[C@@H](CC=O)C(C)=O
InChIInChI=1S/C10H18O2/c1-3-4-5-6-10(7-8-11)9(2)12/h8,10H,3-7H2,1-2H3/t10-/m0/s1
InChIKeyBMGJNRYEOPZWHH-JTQLQIEISA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.36
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 (3S)-3-acetyloctanal 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 (3S)-3-acetyloctanal?
The IUPAC name of (3S)-3-acetyloctanal (CID 86289943) is (3S)-3-acetyloctanal.
What is the SMILES notation for (3S)-3-acetyloctanal?
The canonical SMILES for (3S)-3-acetyloctanal is CCCCC[C@@H](CC=O)C(C)=O.
What is the InChIKey of (3S)-3-acetyloctanal?
The InChIKey is BMGJNRYEOPZWHH-JTQLQIEISA-N. The full InChI is InChI=1S/C10H18O2/c1-3-4-5-6-10(7-8-11)9(2)12/h8,10H,3-7H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-3-acetyloctanal?
(3S)-3-acetyloctanal has a molecular weight of 170.25 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetyloctanal is sourced from PubChem (CID 86289943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).