(E)-4-(nitromethyl)oct-2-ene

C9H17NO2 — CID 134950176

IUPAC(E)-4-(nitromethyl)oct-2-ene
SMILESC/C=C/C(CCCC)C[N+](=O)[O-]
InChIInChI=1S/C9H17NO2/c1-3-5-7-9(6-4-2)8-10(11)12/h4,6,9H,3,5,7-8H2,1-2H3/b6-4+
InChIKeyJURAGLYZZYXPKC-GQCTYLIASA-N
MW171.24 g/mol
LogP2.65
Rot. Bonds6

About (E)-4-(nitromethyl)oct-2-ene

(E)-4-(nitromethyl)oct-2-ene (PubChem CID 134950176) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (E)-4-(nitromethyl)oct-2-ene.

Molecular Properties

Compound Name(E)-4-(nitromethyl)oct-2-ene
PubChem CID134950176
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(E)-4-(nitromethyl)oct-2-ene
SMILESC/C=C/C(CCCC)C[N+](=O)[O-]
InChIInChI=1S/C9H17NO2/c1-3-5-7-9(6-4-2)8-10(11)12/h4,6,9H,3,5,7-8H2,1-2H3/b6-4+
InChIKeyJURAGLYZZYXPKC-GQCTYLIASA-N
XLogP2.65
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-4-(nitromethyl)oct-2-ene?
The IUPAC name of (E)-4-(nitromethyl)oct-2-ene (CID 134950176) is (E)-4-(nitromethyl)oct-2-ene.
What is the SMILES notation for (E)-4-(nitromethyl)oct-2-ene?
The canonical SMILES for (E)-4-(nitromethyl)oct-2-ene is C/C=C/C(CCCC)C[N+](=O)[O-].
What is the InChIKey of (E)-4-(nitromethyl)oct-2-ene?
The InChIKey is JURAGLYZZYXPKC-GQCTYLIASA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-5-7-9(6-4-2)8-10(11)12/h4,6,9H,3,5,7-8H2,1-2H3/b6-4+.
What are the key properties of (E)-4-(nitromethyl)oct-2-ene?
(E)-4-(nitromethyl)oct-2-ene has a molecular weight of 171.24 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(nitromethyl)oct-2-ene is sourced from PubChem (CID 134950176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).