(3R)-3,7-dimethyloct-6-enal;(3S)-3,7-dimethyloct-6-enal

C20H36O2 — CID 73416751

IUPAC(3R)-3,7-dimethyloct-6-enal;(3S)-3,7-dimethyloct-6-enal
SMILESCC(C)=CCC[C@@H](C)CC=O.CC(C)=CCC[C@H](C)CC=O
InChIInChI=1S/2C10H18O/c2*1-9(2)5-4-6-10(3)7-8-11/h2*5,8,10H,4,6-7H2,1-3H3/t2*10-/m10/s1
InChIKeyNTVAAZUYXFCDCB-FTYBWHBYSA-N
MW308.51 g/mol
LogP5.92
Rot. Bonds10

About (3R)-3,7-dimethyloct-6-enal;(3S)-3,7-dimethyloct-6-enal

(3R)-3,7-dimethyloct-6-enal;(3S)-3,7-dimethyloct-6-enal (PubChem CID 73416751) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is (3R)-3,7-dimethyloct-6-enal;(3S)-3,7-dimethyloct-6-enal.

Molecular Properties

Compound Name(3R)-3,7-dimethyloct-6-enal;(3S)-3,7-dimethyloct-6-enal
PubChem CID73416751
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name(3R)-3,7-dimethyloct-6-enal;(3S)-3,7-dimethyloct-6-enal
SMILESCC(C)=CCC[C@@H](C)CC=O.CC(C)=CCC[C@H](C)CC=O
InChIInChI=1S/2C10H18O/c2*1-9(2)5-4-6-10(3)7-8-11/h2*5,8,10H,4,6-7H2,1-3H3/t2*10-/m10/s1
InChIKeyNTVAAZUYXFCDCB-FTYBWHBYSA-N
XLogP5.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3,7-dimethyloct-6-enal;(3S)-3,7-dimethyloct-6-enal?
The IUPAC name of (3R)-3,7-dimethyloct-6-enal;(3S)-3,7-dimethyloct-6-enal (CID 73416751) is (3R)-3,7-dimethyloct-6-enal;(3S)-3,7-dimethyloct-6-enal.
What is the SMILES notation for (3R)-3,7-dimethyloct-6-enal;(3S)-3,7-dimethyloct-6-enal?
The canonical SMILES for (3R)-3,7-dimethyloct-6-enal;(3S)-3,7-dimethyloct-6-enal is CC(C)=CCC[C@@H](C)CC=O.CC(C)=CCC[C@H](C)CC=O.
What is the InChIKey of (3R)-3,7-dimethyloct-6-enal;(3S)-3,7-dimethyloct-6-enal?
The InChIKey is NTVAAZUYXFCDCB-FTYBWHBYSA-N. The full InChI is InChI=1S/2C10H18O/c2*1-9(2)5-4-6-10(3)7-8-11/h2*5,8,10H,4,6-7H2,1-3H3/t2*10-/m10/s1.
What are the key properties of (3R)-3,7-dimethyloct-6-enal;(3S)-3,7-dimethyloct-6-enal?
(3R)-3,7-dimethyloct-6-enal;(3S)-3,7-dimethyloct-6-enal has a molecular weight of 308.51 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,7-dimethyloct-6-enal;(3S)-3,7-dimethyloct-6-enal is sourced from PubChem (CID 73416751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).