2-[[(3Z,5Z,7E)-4-fluoro-3-methyldeca-3,5,7-trienyl]iminomethyl]-3-methylbut-2-enal

C17H24FNO — CID 174262401

IUPAC2-[[(3Z,5Z,7E)-4-fluoro-3-methyldeca-3,5,7-trienyl]iminomethyl]-3-methylbut-2-enal
SMILESCC/C=C/C=C\C(F)=C(/C)CC/N=C/C(C=O)=C(C)C
InChIInChI=1S/C17H24FNO/c1-5-6-7-8-9-17(18)15(4)10-11-19-12-16(13-20)14(2)3/h6-9,12-13H,5,10-11H2,1-4H3/b7-6+,9-8-,17-15-,19-12+
InChIKeyKDEPEDQQRDXQBQ-SUUFYSHWSA-N
MW277.38 g/mol
LogP4.75
Rot. Bonds8

About 2-[[(3Z,5Z,7E)-4-fluoro-3-methyldeca-3,5,7-trienyl]iminomethyl]-3-methylbut-2-enal

2-[[(3Z,5Z,7E)-4-fluoro-3-methyldeca-3,5,7-trienyl]iminomethyl]-3-methylbut-2-enal (PubChem CID 174262401) has the molecular formula C17H24FNO and a molecular weight of 277.38 g/mol. Its IUPAC name is 2-[[(3Z,5Z,7E)-4-fluoro-3-methyldeca-3,5,7-trienyl]iminomethyl]-3-methylbut-2-enal.

Molecular Properties

Compound Name2-[[(3Z,5Z,7E)-4-fluoro-3-methyldeca-3,5,7-trienyl]iminomethyl]-3-methylbut-2-enal
PubChem CID174262401
Molecular FormulaC17H24FNO
Molecular Weight277.38 g/mol
Exact Mass277.18
IUPAC Name2-[[(3Z,5Z,7E)-4-fluoro-3-methyldeca-3,5,7-trienyl]iminomethyl]-3-methylbut-2-enal
SMILESCC/C=C/C=C\C(F)=C(/C)CC/N=C/C(C=O)=C(C)C
InChIInChI=1S/C17H24FNO/c1-5-6-7-8-9-17(18)15(4)10-11-19-12-16(13-20)14(2)3/h6-9,12-13H,5,10-11H2,1-4H3/b7-6+,9-8-,17-15-,19-12+
InChIKeyKDEPEDQQRDXQBQ-SUUFYSHWSA-N
XLogP4.75
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3Z,5Z,7E)-4-fluoro-3-methyldeca-3,5,7-trienyl]iminomethyl]-3-methylbut-2-enal?
The IUPAC name of 2-[[(3Z,5Z,7E)-4-fluoro-3-methyldeca-3,5,7-trienyl]iminomethyl]-3-methylbut-2-enal (CID 174262401) is 2-[[(3Z,5Z,7E)-4-fluoro-3-methyldeca-3,5,7-trienyl]iminomethyl]-3-methylbut-2-enal.
What is the SMILES notation for 2-[[(3Z,5Z,7E)-4-fluoro-3-methyldeca-3,5,7-trienyl]iminomethyl]-3-methylbut-2-enal?
The canonical SMILES for 2-[[(3Z,5Z,7E)-4-fluoro-3-methyldeca-3,5,7-trienyl]iminomethyl]-3-methylbut-2-enal is CC/C=C/C=C\C(F)=C(/C)CC/N=C/C(C=O)=C(C)C.
What is the InChIKey of 2-[[(3Z,5Z,7E)-4-fluoro-3-methyldeca-3,5,7-trienyl]iminomethyl]-3-methylbut-2-enal?
The InChIKey is KDEPEDQQRDXQBQ-SUUFYSHWSA-N. The full InChI is InChI=1S/C17H24FNO/c1-5-6-7-8-9-17(18)15(4)10-11-19-12-16(13-20)14(2)3/h6-9,12-13H,5,10-11H2,1-4H3/b7-6+,9-8-,17-15-,19-12+.
What are the key properties of 2-[[(3Z,5Z,7E)-4-fluoro-3-methyldeca-3,5,7-trienyl]iminomethyl]-3-methylbut-2-enal?
2-[[(3Z,5Z,7E)-4-fluoro-3-methyldeca-3,5,7-trienyl]iminomethyl]-3-methylbut-2-enal has a molecular weight of 277.38 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3Z,5Z,7E)-4-fluoro-3-methyldeca-3,5,7-trienyl]iminomethyl]-3-methylbut-2-enal is sourced from PubChem (CID 174262401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).