(3S)-2,2,5-trimethyl-3-(nitromethyl)hexanal

C10H19NO3 — CID 146168098

IUPAC(3S)-2,2,5-trimethyl-3-(nitromethyl)hexanal
SMILESCC(C)C[C@H](C[N+](=O)[O-])C(C)(C)C=O
InChIInChI=1S/C10H19NO3/c1-8(2)5-9(6-11(13)14)10(3,4)7-12/h7-9H,5-6H2,1-4H3/t9-/m1/s1
InChIKeyJQPAGMKDPCIADD-SECBINFHSA-N
MW201.27 g/mol
LogP2.15
Rot. Bonds6

About (3S)-2,2,5-trimethyl-3-(nitromethyl)hexanal

(3S)-2,2,5-trimethyl-3-(nitromethyl)hexanal (PubChem CID 146168098) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is (3S)-2,2,5-trimethyl-3-(nitromethyl)hexanal.

Molecular Properties

Compound Name(3S)-2,2,5-trimethyl-3-(nitromethyl)hexanal
PubChem CID146168098
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name(3S)-2,2,5-trimethyl-3-(nitromethyl)hexanal
SMILESCC(C)C[C@H](C[N+](=O)[O-])C(C)(C)C=O
InChIInChI=1S/C10H19NO3/c1-8(2)5-9(6-11(13)14)10(3,4)7-12/h7-9H,5-6H2,1-4H3/t9-/m1/s1
InChIKeyJQPAGMKDPCIADD-SECBINFHSA-N
XLogP2.15
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.15
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

(2R,3R)-3-cyclohexyl-2-methyl-4-nitrobutanal
CID 12164845
(2S,3S)-3-cyclohexyl-2-methyl-4-nitrobutanal
CID 58500190
5-Methyl-3-(nitromethyl)hexanal
CID 74350093
4-Methyl-3-(nitromethyl)pentanal
CID 78137767
3-(Nitromethyl)heptanal
CID 135060281
3-(1-Nitroethyl)hexanal
CID 140009592
(1S)-2,2-dimethyl-1-(2-nitroethyl)cyclopentane-1-carbaldehyde
CID 11183236
cis-(1S,2R)-1-ethyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
CID 25105413
trans-(1R,2R)-1-ethyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
CID 25105414
(2R)-2-[(1R)-1-cyclohexyl-2-nitroethyl]pentanal
CID 101411601
(2R)-2-[(2R)-1-nitropentan-2-yl]octanal
CID 101500268
(2R)-2-[(2R)-1-nitropentan-2-yl]decanal
CID 101500269

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2,5-trimethyl-3-(nitromethyl)hexanal?
The IUPAC name of (3S)-2,2,5-trimethyl-3-(nitromethyl)hexanal (CID 146168098) is (3S)-2,2,5-trimethyl-3-(nitromethyl)hexanal.
What is the SMILES notation for (3S)-2,2,5-trimethyl-3-(nitromethyl)hexanal?
The canonical SMILES for (3S)-2,2,5-trimethyl-3-(nitromethyl)hexanal is CC(C)C[C@H](C[N+](=O)[O-])C(C)(C)C=O.
What is the InChIKey of (3S)-2,2,5-trimethyl-3-(nitromethyl)hexanal?
The InChIKey is JQPAGMKDPCIADD-SECBINFHSA-N. The full InChI is InChI=1S/C10H19NO3/c1-8(2)5-9(6-11(13)14)10(3,4)7-12/h7-9H,5-6H2,1-4H3/t9-/m1/s1.
What are the key properties of (3S)-2,2,5-trimethyl-3-(nitromethyl)hexanal?
(3S)-2,2,5-trimethyl-3-(nitromethyl)hexanal has a molecular weight of 201.27 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2,5-trimethyl-3-(nitromethyl)hexanal is sourced from PubChem (CID 146168098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).