methyl 4-hydroxy-6-nitrooctanoate

C9H17NO5 — CID 12028012

IUPACmethyl 4-hydroxy-6-nitrooctanoate
SMILESCCC(CC(O)CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C9H17NO5/c1-3-7(10(13)14)6-8(11)4-5-9(12)15-2/h7-8,11H,3-6H2,1-2H3
InChIKeyHTPDXXSTRUVVIG-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.75
Rot. Bonds7

About methyl 4-hydroxy-6-nitrooctanoate

methyl 4-hydroxy-6-nitrooctanoate (PubChem CID 12028012) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 4-hydroxy-6-nitrooctanoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-6-nitrooctanoate
PubChem CID12028012
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Namemethyl 4-hydroxy-6-nitrooctanoate
SMILESCCC(CC(O)CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C9H17NO5/c1-3-7(10(13)14)6-8(11)4-5-9(12)15-2/h7-8,11H,3-6H2,1-2H3
InChIKeyHTPDXXSTRUVVIG-UHFFFAOYSA-N
XLogP0.75
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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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Related Compounds

methyl 4-hydroxy-5-nitropentanoate
CID 75032951
methyl 4-nitroheptanoate
CID 11957850
methyl 5,7-dihydroxynonanoate
CID 143918618
methyl (4R)-4-ethyl-6-hydroxyhexanoate
CID 118890197
methyl (4R)-4-hydroxy-5-(methylamino)pentanoate
CID 129125188
methyl 4-hydroxyoctadecanoate
CID 559005
methyl (5S)-5-hydroxy-4-nitroheptadecanoate
CID 134943206
methyl (4R,5S)-5-hydroxy-4-nitroheptadecanoate
CID 46861952
methyl (4S)-4-aminohexanoate
CID 130019319
methyl 4,8-dihydroxyoctanoate
CID 174750860
phenyl 4-nitrohexanoate
CID 174696245
methyl 8-ethoxy-4-hydroxyoctanoate
CID 138564422

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-6-nitrooctanoate?
The IUPAC name of methyl 4-hydroxy-6-nitrooctanoate (CID 12028012) is methyl 4-hydroxy-6-nitrooctanoate.
What is the SMILES notation for methyl 4-hydroxy-6-nitrooctanoate?
The canonical SMILES for methyl 4-hydroxy-6-nitrooctanoate is CCC(CC(O)CCC(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl 4-hydroxy-6-nitrooctanoate?
The InChIKey is HTPDXXSTRUVVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO5/c1-3-7(10(13)14)6-8(11)4-5-9(12)15-2/h7-8,11H,3-6H2,1-2H3.
What are the key properties of methyl 4-hydroxy-6-nitrooctanoate?
methyl 4-hydroxy-6-nitrooctanoate has a molecular weight of 219.24 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-6-nitrooctanoate is sourced from PubChem (CID 12028012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).