(4S)-3,4,7-trimethyloct-6-enal

C11H20O — CID 89108155

IUPAC(4S)-3,4,7-trimethyloct-6-enal
SMILESCC(C)=CC[C@H](C)C(C)CC=O
InChIInChI=1S/C11H20O/c1-9(2)5-6-10(3)11(4)7-8-12/h5,8,10-11H,6-7H2,1-4H3/t10-,11?/m0/s1
InChIKeyGNXRTJLWMKFGRM-VUWPPUDQSA-N
MW168.28 g/mol
LogP3.20
Rot. Bonds5

About (4S)-3,4,7-trimethyloct-6-enal

(4S)-3,4,7-trimethyloct-6-enal (PubChem CID 89108155) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is (4S)-3,4,7-trimethyloct-6-enal.

Molecular Properties

Compound Name(4S)-3,4,7-trimethyloct-6-enal
PubChem CID89108155
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name(4S)-3,4,7-trimethyloct-6-enal
SMILESCC(C)=CC[C@H](C)C(C)CC=O
InChIInChI=1S/C11H20O/c1-9(2)5-6-10(3)11(4)7-8-12/h5,8,10-11H,6-7H2,1-4H3/t10-,11?/m0/s1
InChIKeyGNXRTJLWMKFGRM-VUWPPUDQSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.20
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'}

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Related Compounds

2-(3-methylbut-2-enyl)butanedial
CID 88557096
2,8-dimethyl-5-(3-methylbut-2-enyl)nona-2,7-diene
CID 58242815
3,4,5-trimethyl-7-oxooctanal
CID 87219709
(E)-2,5,6-trimethylhept-2-enal
CID 14817968
(3R)-2,6-dimethylhept-5-en-3-ol
CID 141014300
3-methyl-4-[1-(3-methylbut-2-enyl)cyclopropyl]butanal
CID 87388492
tert-butyl-dimethyl-[(2R,3R)-2,3,6-trimethylhept-5-enoxy]silane
CID 154722229
(3R,4S)-3,7-dimethyloct-6-ene-1,4-diol
CID 162944797
2-amino-3-methyl-5-oxopentanoic acid
CID 22594684
5-methyl-2-propylhex-4-enal
CID 12923922
2,6-dimethylhepta-2,5-diene;(3S)-3-hydroxy-6-methylhept-5-en-2-one
CID 160955603
(1-acetyloxy-3-oxopropyl) acetate
CID 88624567

Frequently Asked Questions

What is the IUPAC name of (4S)-3,4,7-trimethyloct-6-enal?
The IUPAC name of (4S)-3,4,7-trimethyloct-6-enal (CID 89108155) is (4S)-3,4,7-trimethyloct-6-enal.
What is the SMILES notation for (4S)-3,4,7-trimethyloct-6-enal?
The canonical SMILES for (4S)-3,4,7-trimethyloct-6-enal is CC(C)=CC[C@H](C)C(C)CC=O.
What is the InChIKey of (4S)-3,4,7-trimethyloct-6-enal?
The InChIKey is GNXRTJLWMKFGRM-VUWPPUDQSA-N. The full InChI is InChI=1S/C11H20O/c1-9(2)5-6-10(3)11(4)7-8-12/h5,8,10-11H,6-7H2,1-4H3/t10-,11?/m0/s1.
What are the key properties of (4S)-3,4,7-trimethyloct-6-enal?
(4S)-3,4,7-trimethyloct-6-enal has a molecular weight of 168.28 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,4,7-trimethyloct-6-enal is sourced from PubChem (CID 89108155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).