ethane;(3E)-3-methoxy-2-methylidene-5-nitrohexa-3,5-dienal

C14H27NO4 — CID 142968161

IUPACethane;(3E)-3-methoxy-2-methylidene-5-nitrohexa-3,5-dienal
SMILESC=C(C=O)/C(=C\C(=C)[N+](=O)[O-])OC.CC.CC.CC
InChIInChI=1S/C8H9NO4.3C2H6/c1-6(5-10)8(13-3)4-7(2)9(11)12;3*1-2/h4-5H,1-2H2,3H3;3*1-2H3/b8-4+;;;
InChIKeyNLRGNADMOMGCCM-SJKHGNCSSA-N
MW273.37 g/mol
LogP4.14
Rot. Bonds5

About ethane;(3E)-3-methoxy-2-methylidene-5-nitrohexa-3,5-dienal

ethane;(3E)-3-methoxy-2-methylidene-5-nitrohexa-3,5-dienal (PubChem CID 142968161) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is ethane;(3E)-3-methoxy-2-methylidene-5-nitrohexa-3,5-dienal.

Molecular Properties

Compound Nameethane;(3E)-3-methoxy-2-methylidene-5-nitrohexa-3,5-dienal
PubChem CID142968161
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Nameethane;(3E)-3-methoxy-2-methylidene-5-nitrohexa-3,5-dienal
SMILESC=C(C=O)/C(=C\C(=C)[N+](=O)[O-])OC.CC.CC.CC
InChIInChI=1S/C8H9NO4.3C2H6/c1-6(5-10)8(13-3)4-7(2)9(11)12;3*1-2/h4-5H,1-2H2,3H3;3*1-2H3/b8-4+;;;
InChIKeyNLRGNADMOMGCCM-SJKHGNCSSA-N
XLogP4.14
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 ethane;(3E)-3-methoxy-2-methylidene-5-nitrohexa-3,5-dienal?
The IUPAC name of ethane;(3E)-3-methoxy-2-methylidene-5-nitrohexa-3,5-dienal (CID 142968161) is ethane;(3E)-3-methoxy-2-methylidene-5-nitrohexa-3,5-dienal.
What is the SMILES notation for ethane;(3E)-3-methoxy-2-methylidene-5-nitrohexa-3,5-dienal?
The canonical SMILES for ethane;(3E)-3-methoxy-2-methylidene-5-nitrohexa-3,5-dienal is C=C(C=O)/C(=C\C(=C)[N+](=O)[O-])OC.CC.CC.CC.
What is the InChIKey of ethane;(3E)-3-methoxy-2-methylidene-5-nitrohexa-3,5-dienal?
The InChIKey is NLRGNADMOMGCCM-SJKHGNCSSA-N. The full InChI is InChI=1S/C8H9NO4.3C2H6/c1-6(5-10)8(13-3)4-7(2)9(11)12;3*1-2/h4-5H,1-2H2,3H3;3*1-2H3/b8-4+;;;.
What are the key properties of ethane;(3E)-3-methoxy-2-methylidene-5-nitrohexa-3,5-dienal?
ethane;(3E)-3-methoxy-2-methylidene-5-nitrohexa-3,5-dienal has a molecular weight of 273.37 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-3-methoxy-2-methylidene-5-nitrohexa-3,5-dienal is sourced from PubChem (CID 142968161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).