(3S)-4,4-dimethyl-3-(nitromethyl)pentanal

C8H15NO3 — CID 102406303

IUPAC(3S)-4,4-dimethyl-3-(nitromethyl)pentanal
SMILESCC(C)(C)[C@H](CC=O)C[N+](=O)[O-]
InChIInChI=1S/C8H15NO3/c1-8(2,3)7(4-5-10)6-9(11)12/h5,7H,4,6H2,1-3H3/t7-/m1/s1
InChIKeyYTIYFZMJEQESCY-SSDOTTSWSA-N
MW173.21 g/mol
LogP1.51
Rot. Bonds4

About (3S)-4,4-dimethyl-3-(nitromethyl)pentanal

(3S)-4,4-dimethyl-3-(nitromethyl)pentanal (PubChem CID 102406303) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (3S)-4,4-dimethyl-3-(nitromethyl)pentanal.

Molecular Properties

Compound Name(3S)-4,4-dimethyl-3-(nitromethyl)pentanal
PubChem CID102406303
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(3S)-4,4-dimethyl-3-(nitromethyl)pentanal
SMILESCC(C)(C)[C@H](CC=O)C[N+](=O)[O-]
InChIInChI=1S/C8H15NO3/c1-8(2,3)7(4-5-10)6-9(11)12/h5,7H,4,6H2,1-3H3/t7-/m1/s1
InChIKeyYTIYFZMJEQESCY-SSDOTTSWSA-N
XLogP1.51
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Methyl-3-(nitromethyl)hexanal
CID 74350093
4-Methyl-3-(nitromethyl)pentanal
CID 78137767
3-(Nitromethyl)hexanal
CID 134999747
3-(Nitromethyl)pentanal
CID 135059932
(2R,3S)-4,4-dimethyl-3-(nitromethyl)-2-propan-2-ylpentanal
CID 135080880
(2S,3S)-4,4-dimethyl-3-(nitromethyl)-2-propan-2-ylpentanal
CID 135080997
(3S)-2,2,5-trimethyl-3-(nitromethyl)hexanal
CID 146168098
(3R)-4-methyl-3-(nitromethyl)pentanal
CID 164671863
(2S)-3,3-dimethyl-2-(nitromethyl)butanal
CID 15264859
2-Methyl-4-nitropentanal
CID 13573599
3-Ethyl-4-nitro-pentanal
CID 14329798
2,5,5-Trimethyl-4-nitrohexanal
CID 21556891

Frequently Asked Questions

What is the IUPAC name of (3S)-4,4-dimethyl-3-(nitromethyl)pentanal?
The IUPAC name of (3S)-4,4-dimethyl-3-(nitromethyl)pentanal (CID 102406303) is (3S)-4,4-dimethyl-3-(nitromethyl)pentanal.
What is the SMILES notation for (3S)-4,4-dimethyl-3-(nitromethyl)pentanal?
The canonical SMILES for (3S)-4,4-dimethyl-3-(nitromethyl)pentanal is CC(C)(C)[C@H](CC=O)C[N+](=O)[O-].
What is the InChIKey of (3S)-4,4-dimethyl-3-(nitromethyl)pentanal?
The InChIKey is YTIYFZMJEQESCY-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H15NO3/c1-8(2,3)7(4-5-10)6-9(11)12/h5,7H,4,6H2,1-3H3/t7-/m1/s1.
What are the key properties of (3S)-4,4-dimethyl-3-(nitromethyl)pentanal?
(3S)-4,4-dimethyl-3-(nitromethyl)pentanal has a molecular weight of 173.21 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4-dimethyl-3-(nitromethyl)pentanal is sourced from PubChem (CID 102406303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).