3-methyl-4-(2,3,6-trimethoxy-5-nitrophenyl)butanal

C14H19NO6 — CID 72961531

IUPAC3-methyl-4-(2,3,6-trimethoxy-5-nitrophenyl)butanal
SMILESCOc1cc([N+](=O)[O-])c(OC)c(CC(C)CC=O)c1OC
InChIInChI=1S/C14H19NO6/c1-9(5-6-16)7-10-13(20-3)11(15(17)18)8-12(19-2)14(10)21-4/h6,8-9H,5,7H2,1-4H3
InChIKeyWKFLLPLRQDPHRO-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.39
Rot. Bonds8

About 3-methyl-4-(2,3,6-trimethoxy-5-nitrophenyl)butanal

3-methyl-4-(2,3,6-trimethoxy-5-nitrophenyl)butanal (PubChem CID 72961531) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-methyl-4-(2,3,6-trimethoxy-5-nitrophenyl)butanal.

Molecular Properties

Compound Name3-methyl-4-(2,3,6-trimethoxy-5-nitrophenyl)butanal
PubChem CID72961531
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name3-methyl-4-(2,3,6-trimethoxy-5-nitrophenyl)butanal
SMILESCOc1cc([N+](=O)[O-])c(OC)c(CC(C)CC=O)c1OC
InChIInChI=1S/C14H19NO6/c1-9(5-6-16)7-10-13(20-3)11(15(17)18)8-12(19-2)14(10)21-4/h6,8-9H,5,7H2,1-4H3
InChIKeyWKFLLPLRQDPHRO-UHFFFAOYSA-N
XLogP2.39
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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CID 10801121
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CID 11031178
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CID 121223877
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CID 10031885
CID 10031885
CID 10777522
CID 10777522
CID 10874545
CID 10874545
CID 10982550
CID 10982550
CID 11370207
CID 11370207
CID 11723084
CID 11723084
CID 11437943
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CID 16088782
CID 16088782

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,3,6-trimethoxy-5-nitrophenyl)butanal?
The IUPAC name of 3-methyl-4-(2,3,6-trimethoxy-5-nitrophenyl)butanal (CID 72961531) is 3-methyl-4-(2,3,6-trimethoxy-5-nitrophenyl)butanal.
What is the SMILES notation for 3-methyl-4-(2,3,6-trimethoxy-5-nitrophenyl)butanal?
The canonical SMILES for 3-methyl-4-(2,3,6-trimethoxy-5-nitrophenyl)butanal is COc1cc([N+](=O)[O-])c(OC)c(CC(C)CC=O)c1OC.
What is the InChIKey of 3-methyl-4-(2,3,6-trimethoxy-5-nitrophenyl)butanal?
The InChIKey is WKFLLPLRQDPHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-9(5-6-16)7-10-13(20-3)11(15(17)18)8-12(19-2)14(10)21-4/h6,8-9H,5,7H2,1-4H3.
What are the key properties of 3-methyl-4-(2,3,6-trimethoxy-5-nitrophenyl)butanal?
3-methyl-4-(2,3,6-trimethoxy-5-nitrophenyl)butanal has a molecular weight of 297.31 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,3,6-trimethoxy-5-nitrophenyl)butanal is sourced from PubChem (CID 72961531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).