methyl 4-methyl-4-nitrohept-6-enoate

C9H15NO4 — CID 24976147

IUPACmethyl 4-methyl-4-nitrohept-6-enoate
SMILESC=CCC(C)(CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C9H15NO4/c1-4-6-9(2,10(12)13)7-5-8(11)14-3/h4H,1,5-7H2,2-3H3
InChIKeyYRUMJQBMATUUCH-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.55
Rot. Bonds6

About methyl 4-methyl-4-nitrohept-6-enoate

methyl 4-methyl-4-nitrohept-6-enoate (PubChem CID 24976147) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl 4-methyl-4-nitrohept-6-enoate.

Molecular Properties

Compound Namemethyl 4-methyl-4-nitrohept-6-enoate
PubChem CID24976147
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namemethyl 4-methyl-4-nitrohept-6-enoate
SMILESC=CCC(C)(CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C9H15NO4/c1-4-6-9(2,10(12)13)7-5-8(11)14-3/h4H,1,5-7H2,2-3H3
InChIKeyYRUMJQBMATUUCH-UHFFFAOYSA-N
XLogP1.55
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-4-nitrohept-6-enoate?
The IUPAC name of methyl 4-methyl-4-nitrohept-6-enoate (CID 24976147) is methyl 4-methyl-4-nitrohept-6-enoate.
What is the SMILES notation for methyl 4-methyl-4-nitrohept-6-enoate?
The canonical SMILES for methyl 4-methyl-4-nitrohept-6-enoate is C=CCC(C)(CCC(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl 4-methyl-4-nitrohept-6-enoate?
The InChIKey is YRUMJQBMATUUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-4-6-9(2,10(12)13)7-5-8(11)14-3/h4H,1,5-7H2,2-3H3.
What are the key properties of methyl 4-methyl-4-nitrohept-6-enoate?
methyl 4-methyl-4-nitrohept-6-enoate has a molecular weight of 201.22 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-4-nitrohept-6-enoate is sourced from PubChem (CID 24976147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).