(4S)-4-methylhex-5-enal

C7H12O — CID 11029793

IUPAC(4S)-4-methylhex-5-enal
SMILESC=C[C@@H](C)CCC=O
InChIInChI=1S/C7H12O/c1-3-7(2)5-4-6-8/h3,6-7H,1,4-5H2,2H3/t7-/m1/s1
InChIKeyONNBZNJCHJAMQS-SSDOTTSWSA-N
MW112.17 g/mol
LogP1.79
Rot. Bonds4

About (4S)-4-methylhex-5-enal

(4S)-4-methylhex-5-enal (PubChem CID 11029793) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is (4S)-4-methylhex-5-enal.

Molecular Properties

Compound Name(4S)-4-methylhex-5-enal
PubChem CID11029793
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name(4S)-4-methylhex-5-enal
SMILESC=C[C@@H](C)CCC=O
InChIInChI=1S/C7H12O/c1-3-7(2)5-4-6-8/h3,6-7H,1,4-5H2,2H3/t7-/m1/s1
InChIKeyONNBZNJCHJAMQS-SSDOTTSWSA-N
XLogP1.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.79
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 (4S)-4-methylhex-5-enal 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-Methylpent-4-enal
CID 521355
4,8-Dimethyl-4,9-decadienal
CID 116736
4-Pentenal, 2-ethyl-
CID 21264
5-Hexenal
CID 69817
2,3-Dimethylpent-4-enal
CID 110697
3-Methyl-4-pentenal
CID 15683
(3S)-3-methylpent-4-enal
CID 59787455
(R)-4-Methylhex-5-enal
CID 13755667
(2S)-2-methyl-4-pentenal
CID 10176097
4-Methylhex-5-enal
CID 3017390
(2R)-2-methylpent-4-enal
CID 11018811
2-Vinylcyclopropanal
CID 13248127

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methylhex-5-enal?
The IUPAC name of (4S)-4-methylhex-5-enal (CID 11029793) is (4S)-4-methylhex-5-enal.
What is the SMILES notation for (4S)-4-methylhex-5-enal?
The canonical SMILES for (4S)-4-methylhex-5-enal is C=C[C@@H](C)CCC=O.
What is the InChIKey of (4S)-4-methylhex-5-enal?
The InChIKey is ONNBZNJCHJAMQS-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H12O/c1-3-7(2)5-4-6-8/h3,6-7H,1,4-5H2,2H3/t7-/m1/s1.
What are the key properties of (4S)-4-methylhex-5-enal?
(4S)-4-methylhex-5-enal has a molecular weight of 112.17 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methylhex-5-enal is sourced from PubChem (CID 11029793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).