methyl (4E)-3-ethyl-3-hydroxy-4-(nitromethylidene)heptanoate

C11H19NO5 — CID 10243588

IUPACmethyl (4E)-3-ethyl-3-hydroxy-4-(nitromethylidene)heptanoate
SMILESCCC/C(=C\[N+](=O)[O-])C(O)(CC)CC(=O)OC
InChIInChI=1S/C11H19NO5/c1-4-6-9(8-12(15)16)11(14,5-2)7-10(13)17-3/h8,14H,4-7H2,1-3H3/b9-8+
InChIKeyGSSVOJHVQSOBOC-CMDGGOBGSA-N
MW245.27 g/mol
LogP1.65
Rot. Bonds7

About methyl (4E)-3-ethyl-3-hydroxy-4-(nitromethylidene)heptanoate

methyl (4E)-3-ethyl-3-hydroxy-4-(nitromethylidene)heptanoate (PubChem CID 10243588) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is methyl (4E)-3-ethyl-3-hydroxy-4-(nitromethylidene)heptanoate.

Molecular Properties

Compound Namemethyl (4E)-3-ethyl-3-hydroxy-4-(nitromethylidene)heptanoate
PubChem CID10243588
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Namemethyl (4E)-3-ethyl-3-hydroxy-4-(nitromethylidene)heptanoate
SMILESCCC/C(=C\[N+](=O)[O-])C(O)(CC)CC(=O)OC
InChIInChI=1S/C11H19NO5/c1-4-6-9(8-12(15)16)11(14,5-2)7-10(13)17-3/h8,14H,4-7H2,1-3H3/b9-8+
InChIKeyGSSVOJHVQSOBOC-CMDGGOBGSA-N
XLogP1.65
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.65
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 (E)-3-ethyl-3-hydroxy-4-methyl-5-nitropent-4-enoate
CID 10420898
azanium 2-hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoate
CID 162720781
chromium;methyl butanoate
CID 174781983
methyl butanoate;tetrahydrochloride
CID 173289582
methyl 3-(4-aminobutanoylamino)-3-ethylpentanoate;hydrochloride
CID 119344222
methyl 3,3-dimethylpentanoate
CID 3757207
dimethyl butanedioate;2-methylbutan-2-ol
CID 174977208
methyl (E)-5-nitropent-4-enoate
CID 135012447
methyl 4-nitroheptanoate
CID 11957850
CID 171374935
CID 171374935
methyl 3-(3-aminopropanoylamino)-3-ethylpentanoate;hydrochloride
CID 119344210
methyl 3-[(2-aminoacetyl)amino]-3-ethylpentanoate
CID 119344213

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-3-ethyl-3-hydroxy-4-(nitromethylidene)heptanoate?
The IUPAC name of methyl (4E)-3-ethyl-3-hydroxy-4-(nitromethylidene)heptanoate (CID 10243588) is methyl (4E)-3-ethyl-3-hydroxy-4-(nitromethylidene)heptanoate.
What is the SMILES notation for methyl (4E)-3-ethyl-3-hydroxy-4-(nitromethylidene)heptanoate?
The canonical SMILES for methyl (4E)-3-ethyl-3-hydroxy-4-(nitromethylidene)heptanoate is CCC/C(=C\[N+](=O)[O-])C(O)(CC)CC(=O)OC.
What is the InChIKey of methyl (4E)-3-ethyl-3-hydroxy-4-(nitromethylidene)heptanoate?
The InChIKey is GSSVOJHVQSOBOC-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H19NO5/c1-4-6-9(8-12(15)16)11(14,5-2)7-10(13)17-3/h8,14H,4-7H2,1-3H3/b9-8+.
What are the key properties of methyl (4E)-3-ethyl-3-hydroxy-4-(nitromethylidene)heptanoate?
methyl (4E)-3-ethyl-3-hydroxy-4-(nitromethylidene)heptanoate has a molecular weight of 245.27 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-3-ethyl-3-hydroxy-4-(nitromethylidene)heptanoate is sourced from PubChem (CID 10243588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).