ethane;(5Z)-N-[(1Z)-2-ethylbuta-1,3-dienyl]-5-ethylideneoct-7-en-2-imine;nonan-2-one

C27H49NO — CID 142070100

IUPACethane;(5Z)-N-[(1Z)-2-ethylbuta-1,3-dienyl]-5-ethylideneoct-7-en-2-imine;nonan-2-one
SMILESC=CC/C(=C\C)CC/C(C)=N/C=C(\C=C)CC.CC.CCCCCCCC(C)=O
InChIInChI=1S/C16H25N.C9H18O.C2H6/c1-6-10-16(9-4)12-11-14(5)17-13-15(7-2)8-3;1-3-4-5-6-7-8-9(2)10;1-2/h6-7,9,13H,1-2,8,10-12H2,3-5H3;3-8H2,1-2H3;1-2H3/b15-13+,16-9+,17-14+;;
InChIKeyAXKZGSHTCUMZHB-QAUXWSSFSA-N
MW403.70 g/mol
LogP9.19
Rot. Bonds14

About ethane;(5Z)-N-[(1Z)-2-ethylbuta-1,3-dienyl]-5-ethylideneoct-7-en-2-imine;nonan-2-one

ethane;(5Z)-N-[(1Z)-2-ethylbuta-1,3-dienyl]-5-ethylideneoct-7-en-2-imine;nonan-2-one (PubChem CID 142070100) has the molecular formula C27H49NO and a molecular weight of 403.70 g/mol. Its IUPAC name is ethane;(5Z)-N-[(1Z)-2-ethylbuta-1,3-dienyl]-5-ethylideneoct-7-en-2-imine;nonan-2-one.

Molecular Properties

Compound Nameethane;(5Z)-N-[(1Z)-2-ethylbuta-1,3-dienyl]-5-ethylideneoct-7-en-2-imine;nonan-2-one
PubChem CID142070100
Molecular FormulaC27H49NO
Molecular Weight403.70 g/mol
Exact Mass403.38
IUPAC Nameethane;(5Z)-N-[(1Z)-2-ethylbuta-1,3-dienyl]-5-ethylideneoct-7-en-2-imine;nonan-2-one
SMILESC=CC/C(=C\C)CC/C(C)=N/C=C(\C=C)CC.CC.CCCCCCCC(C)=O
InChIInChI=1S/C16H25N.C9H18O.C2H6/c1-6-10-16(9-4)12-11-14(5)17-13-15(7-2)8-3;1-3-4-5-6-7-8-9(2)10;1-2/h6-7,9,13H,1-2,8,10-12H2,3-5H3;3-8H2,1-2H3;1-2H3/b15-13+,16-9+,17-14+;;
InChIKeyAXKZGSHTCUMZHB-QAUXWSSFSA-N
XLogP9.19
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.70
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(5Z)-N-[(1Z)-2-ethylbuta-1,3-dienyl]-5-ethylideneoct-7-en-2-imine;nonan-2-one?
The IUPAC name of ethane;(5Z)-N-[(1Z)-2-ethylbuta-1,3-dienyl]-5-ethylideneoct-7-en-2-imine;nonan-2-one (CID 142070100) is ethane;(5Z)-N-[(1Z)-2-ethylbuta-1,3-dienyl]-5-ethylideneoct-7-en-2-imine;nonan-2-one.
What is the SMILES notation for ethane;(5Z)-N-[(1Z)-2-ethylbuta-1,3-dienyl]-5-ethylideneoct-7-en-2-imine;nonan-2-one?
The canonical SMILES for ethane;(5Z)-N-[(1Z)-2-ethylbuta-1,3-dienyl]-5-ethylideneoct-7-en-2-imine;nonan-2-one is C=CC/C(=C\C)CC/C(C)=N/C=C(\C=C)CC.CC.CCCCCCCC(C)=O.
What is the InChIKey of ethane;(5Z)-N-[(1Z)-2-ethylbuta-1,3-dienyl]-5-ethylideneoct-7-en-2-imine;nonan-2-one?
The InChIKey is AXKZGSHTCUMZHB-QAUXWSSFSA-N. The full InChI is InChI=1S/C16H25N.C9H18O.C2H6/c1-6-10-16(9-4)12-11-14(5)17-13-15(7-2)8-3;1-3-4-5-6-7-8-9(2)10;1-2/h6-7,9,13H,1-2,8,10-12H2,3-5H3;3-8H2,1-2H3;1-2H3/b15-13+,16-9+,17-14+;;.
What are the key properties of ethane;(5Z)-N-[(1Z)-2-ethylbuta-1,3-dienyl]-5-ethylideneoct-7-en-2-imine;nonan-2-one?
ethane;(5Z)-N-[(1Z)-2-ethylbuta-1,3-dienyl]-5-ethylideneoct-7-en-2-imine;nonan-2-one has a molecular weight of 403.70 g/mol, XLogP of 9.19, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5Z)-N-[(1Z)-2-ethylbuta-1,3-dienyl]-5-ethylideneoct-7-en-2-imine;nonan-2-one is sourced from PubChem (CID 142070100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).