3-deuteriooctanal

C8H16O — CID 91365100

IUPAC3-deuteriooctanal
SMILES[2H]C(CC=O)CCCCC
InChIInChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3/i6D
InChIKeyNUJGJRNETVAIRJ-RAMDWTOOSA-N
MW129.22 g/mol
LogP2.55
Rot. Bonds6

About 3-deuteriooctanal

3-deuteriooctanal (PubChem CID 91365100) has the molecular formula C8H16O and a molecular weight of 129.22 g/mol. Its IUPAC name is 3-deuteriooctanal.

Molecular Properties

Compound Name3-deuteriooctanal
PubChem CID91365100
Molecular FormulaC8H16O
Molecular Weight129.22 g/mol
Exact Mass129.13
IUPAC Name3-deuteriooctanal
SMILES[2H]C(CC=O)CCCCC
InChIInChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3/i6D
InChIKeyNUJGJRNETVAIRJ-RAMDWTOOSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.22
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,3-trideuteriohexadecanal
CID 123908438
decanal;decane
CID 157361056
tetrakis(rhodium);tridecanal
CID 173078093
azane;octadecanal
CID 87079794
undecanal;hydrate
CID 154984235
decanal;dihydrochloride
CID 87616227
ruthenium;tridecanal
CID 175429355
calcium;hydride;octanal
CID 173446851
acetaldehyde;dodecanal
CID 163903587
hexanal;titanium
CID 87066655
hexanal;trihydrochloride
CID 175325753
hexanal;pentanal;propanedial
CID 157364967

Frequently Asked Questions

What is the IUPAC name of 3-deuteriooctanal?
The IUPAC name of 3-deuteriooctanal (CID 91365100) is 3-deuteriooctanal.
What is the SMILES notation for 3-deuteriooctanal?
The canonical SMILES for 3-deuteriooctanal is [2H]C(CC=O)CCCCC.
What is the InChIKey of 3-deuteriooctanal?
The InChIKey is NUJGJRNETVAIRJ-RAMDWTOOSA-N. The full InChI is InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3/i6D.
What are the key properties of 3-deuteriooctanal?
3-deuteriooctanal has a molecular weight of 129.22 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuteriooctanal is sourced from PubChem (CID 91365100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).