methyl (E,5R)-5-nitrohex-3-enoate

C7H11NO4 — CID 10725880

IUPACmethyl (E,5R)-5-nitrohex-3-enoate
SMILESCOC(=O)C/C=C/[C@@H](C)[N+](=O)[O-]
InChIInChI=1S/C7H11NO4/c1-6(8(10)11)4-3-5-7(9)12-2/h3-4,6H,5H2,1-2H3/b4-3+/t6-/m1/s1
InChIKeySOZFNTCZQSDLOJ-FCJGRKLLSA-N
MW173.17 g/mol
LogP0.77
Rot. Bonds4

About methyl (E,5R)-5-nitrohex-3-enoate

methyl (E,5R)-5-nitrohex-3-enoate (PubChem CID 10725880) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is methyl (E,5R)-5-nitrohex-3-enoate.

Molecular Properties

Compound Namemethyl (E,5R)-5-nitrohex-3-enoate
PubChem CID10725880
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Namemethyl (E,5R)-5-nitrohex-3-enoate
SMILESCOC(=O)C/C=C/[C@@H](C)[N+](=O)[O-]
InChIInChI=1S/C7H11NO4/c1-6(8(10)11)4-3-5-7(9)12-2/h3-4,6H,5H2,1-2H3/b4-3+/t6-/m1/s1
InChIKeySOZFNTCZQSDLOJ-FCJGRKLLSA-N
XLogP0.77
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.77
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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Related Compounds

methyl (Z)-5-methylhex-3-enoate
CID 117268010
methyl 5-methylsulfonylhex-3-enoate
CID 175919931
methyl 5,9-dimethyldeca-3,8-dienoate
CID 71334771
(E,2R,5R)-5-nitrohex-3-en-2-ol
CID 10558746
methyl (E)-6-oxohept-3-enoate
CID 58421988
(E)-2-acetamido-6-methoxy-6-oxohex-3-enoic acid
CID 59539445
methyl (3E,7E)-undeca-3,7-dienoate
CID 102118339
methyl (Z)-4-(2-methylpropanoyloxy)but-3-enoate
CID 139593684
methyl (E)-6-nitrododec-3-enoate
CID 12032082
dimethyl (E)-2-prop-2-enylhex-3-enedioate
CID 22630167
N-(2-methoxy-2-oxoethyl)-2-methylpropan-1-imine oxide
CID 135060618
methyl (3Z,6Z)-deca-3,6,9-trienoate
CID 118680106

Frequently Asked Questions

What is the IUPAC name of methyl (E,5R)-5-nitrohex-3-enoate?
The IUPAC name of methyl (E,5R)-5-nitrohex-3-enoate (CID 10725880) is methyl (E,5R)-5-nitrohex-3-enoate.
What is the SMILES notation for methyl (E,5R)-5-nitrohex-3-enoate?
The canonical SMILES for methyl (E,5R)-5-nitrohex-3-enoate is COC(=O)C/C=C/[C@@H](C)[N+](=O)[O-].
What is the InChIKey of methyl (E,5R)-5-nitrohex-3-enoate?
The InChIKey is SOZFNTCZQSDLOJ-FCJGRKLLSA-N. The full InChI is InChI=1S/C7H11NO4/c1-6(8(10)11)4-3-5-7(9)12-2/h3-4,6H,5H2,1-2H3/b4-3+/t6-/m1/s1.
What are the key properties of methyl (E,5R)-5-nitrohex-3-enoate?
methyl (E,5R)-5-nitrohex-3-enoate has a molecular weight of 173.17 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5R)-5-nitrohex-3-enoate is sourced from PubChem (CID 10725880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).