methyl 6-hydroxy-4-methyl-4-nitroheptanoate

C9H17NO5 — CID 12028008

IUPACmethyl 6-hydroxy-4-methyl-4-nitroheptanoate
SMILESCOC(=O)CCC(C)(CC(C)O)[N+](=O)[O-]
InChIInChI=1S/C9H17NO5/c1-7(11)6-9(2,10(13)14)5-4-8(12)15-3/h7,11H,4-6H2,1-3H3
InChIKeyMVFQOMGPUAKQJP-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.75
Rot. Bonds6

About methyl 6-hydroxy-4-methyl-4-nitroheptanoate

methyl 6-hydroxy-4-methyl-4-nitroheptanoate (PubChem CID 12028008) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 6-hydroxy-4-methyl-4-nitroheptanoate.

Molecular Properties

Compound Namemethyl 6-hydroxy-4-methyl-4-nitroheptanoate
PubChem CID12028008
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Namemethyl 6-hydroxy-4-methyl-4-nitroheptanoate
SMILESCOC(=O)CCC(C)(CC(C)O)[N+](=O)[O-]
InChIInChI=1S/C9H17NO5/c1-7(11)6-9(2,10(13)14)5-4-8(12)15-3/h7,11H,4-6H2,1-3H3
InChIKeyMVFQOMGPUAKQJP-UHFFFAOYSA-N
XLogP0.75
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 6-hydroxy-4-methyl-4-nitroheptanoate?
The IUPAC name of methyl 6-hydroxy-4-methyl-4-nitroheptanoate (CID 12028008) is methyl 6-hydroxy-4-methyl-4-nitroheptanoate.
What is the SMILES notation for methyl 6-hydroxy-4-methyl-4-nitroheptanoate?
The canonical SMILES for methyl 6-hydroxy-4-methyl-4-nitroheptanoate is COC(=O)CCC(C)(CC(C)O)[N+](=O)[O-].
What is the InChIKey of methyl 6-hydroxy-4-methyl-4-nitroheptanoate?
The InChIKey is MVFQOMGPUAKQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5/c1-7(11)6-9(2,10(13)14)5-4-8(12)15-3/h7,11H,4-6H2,1-3H3.
What are the key properties of methyl 6-hydroxy-4-methyl-4-nitroheptanoate?
methyl 6-hydroxy-4-methyl-4-nitroheptanoate has a molecular weight of 219.24 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-4-methyl-4-nitroheptanoate is sourced from PubChem (CID 12028008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).