2,4,8,8,8-pentadeuterio-7-(deuteriomethyl)-7-hydroxy-3-methyloctanal

C10H20O2 — CID 87607493

IUPAC2,4,8,8,8-pentadeuterio-7-(deuteriomethyl)-7-hydroxy-3-methyloctanal
SMILES[2H]CC(O)(CCC([2H])C(C)C([2H])C=O)C([2H])([2H])[2H]
InChIInChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3/i2D,3D3,5D,6D
InChIKeyWPFVBOQKRVRMJB-UMNWEARLSA-N
MW178.30 g/mol
LogP2.15
Rot. Bonds8

About 2,4,8,8,8-pentadeuterio-7-(deuteriomethyl)-7-hydroxy-3-methyloctanal

2,4,8,8,8-pentadeuterio-7-(deuteriomethyl)-7-hydroxy-3-methyloctanal (PubChem CID 87607493) has the molecular formula C10H20O2 and a molecular weight of 178.30 g/mol. Its IUPAC name is 2,4,8,8,8-pentadeuterio-7-(deuteriomethyl)-7-hydroxy-3-methyloctanal.

Molecular Properties

Compound Name2,4,8,8,8-pentadeuterio-7-(deuteriomethyl)-7-hydroxy-3-methyloctanal
PubChem CID87607493
Molecular FormulaC10H20O2
Molecular Weight178.30 g/mol
Exact Mass178.18
IUPAC Name2,4,8,8,8-pentadeuterio-7-(deuteriomethyl)-7-hydroxy-3-methyloctanal
SMILES[2H]CC(O)(CCC([2H])C(C)C([2H])C=O)C([2H])([2H])[2H]
InChIInChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3/i2D,3D3,5D,6D
InChIKeyWPFVBOQKRVRMJB-UMNWEARLSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Hydroxycitronellal
CID 7888
7-Methoxy-3,7-Dimethyloctanal
CID 19223
(+-)-6-Methoxy-2,6-dimethylheptanal
CID 112491
(S)-7-hydroxy-3,7-dimethyloctanal
CID 1715134
6-Hydroxy-2,6-dimethylheptanal
CID 20554059
6-Methoxy-2,6-dimethyloctanal
CID 24755581
3,7-Dimethyl-7-ethoxyoctanal
CID 160707
7-Hydroxycitronellic acid
CID 249484
8-Hydroxy-2,6-dimethyloctan-3-one
CID 3019961
(S)-7-Methoxy-3,7-dimethyloctanal
CID 6999891
(5R,8S)-8-hydroxy-5-propan-2-ylnonan-2-one
CID 102096486
(r)-7-Hydroxy-3,7-dimethyl-octanal
CID 1550260

Frequently Asked Questions

What is the IUPAC name of 2,4,8,8,8-pentadeuterio-7-(deuteriomethyl)-7-hydroxy-3-methyloctanal?
The IUPAC name of 2,4,8,8,8-pentadeuterio-7-(deuteriomethyl)-7-hydroxy-3-methyloctanal (CID 87607493) is 2,4,8,8,8-pentadeuterio-7-(deuteriomethyl)-7-hydroxy-3-methyloctanal.
What is the SMILES notation for 2,4,8,8,8-pentadeuterio-7-(deuteriomethyl)-7-hydroxy-3-methyloctanal?
The canonical SMILES for 2,4,8,8,8-pentadeuterio-7-(deuteriomethyl)-7-hydroxy-3-methyloctanal is [2H]CC(O)(CCC([2H])C(C)C([2H])C=O)C([2H])([2H])[2H].
What is the InChIKey of 2,4,8,8,8-pentadeuterio-7-(deuteriomethyl)-7-hydroxy-3-methyloctanal?
The InChIKey is WPFVBOQKRVRMJB-UMNWEARLSA-N. The full InChI is InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3/i2D,3D3,5D,6D.
What are the key properties of 2,4,8,8,8-pentadeuterio-7-(deuteriomethyl)-7-hydroxy-3-methyloctanal?
2,4,8,8,8-pentadeuterio-7-(deuteriomethyl)-7-hydroxy-3-methyloctanal has a molecular weight of 178.30 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,8,8,8-pentadeuterio-7-(deuteriomethyl)-7-hydroxy-3-methyloctanal is sourced from PubChem (CID 87607493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).