ethane;1-fluoro-4-(hex-5-en-2-ylamino)butan-2-one;(E)-2-methyloct-3-ene

C25H54FNO — CID 144774161

IUPACethane;1-fluoro-4-(hex-5-en-2-ylamino)butan-2-one;(E)-2-methyloct-3-ene
SMILESC=CCCC(C)NCCC(=O)CF.CC.CC.CC.CCCC/C=C/C(C)C
InChIInChI=1S/C10H18FNO.C9H18.3C2H6/c1-3-4-5-9(2)12-7-6-10(13)8-11;1-4-5-6-7-8-9(2)3;3*1-2/h3,9,12H,1,4-8H2,2H3;7-9H,4-6H2,1-3H3;3*1-2H3/b;8-7+;;;
InChIKeyGKTCOXQPEZHDSF-OINPTWARSA-N
MW403.71 g/mol
LogP8.33
Rot. Bonds12

About ethane;1-fluoro-4-(hex-5-en-2-ylamino)butan-2-one;(E)-2-methyloct-3-ene

ethane;1-fluoro-4-(hex-5-en-2-ylamino)butan-2-one;(E)-2-methyloct-3-ene (PubChem CID 144774161) has the molecular formula C25H54FNO and a molecular weight of 403.71 g/mol. Its IUPAC name is ethane;1-fluoro-4-(hex-5-en-2-ylamino)butan-2-one;(E)-2-methyloct-3-ene.

Molecular Properties

Compound Nameethane;1-fluoro-4-(hex-5-en-2-ylamino)butan-2-one;(E)-2-methyloct-3-ene
PubChem CID144774161
Molecular FormulaC25H54FNO
Molecular Weight403.71 g/mol
Exact Mass403.42
IUPAC Nameethane;1-fluoro-4-(hex-5-en-2-ylamino)butan-2-one;(E)-2-methyloct-3-ene
SMILESC=CCCC(C)NCCC(=O)CF.CC.CC.CC.CCCC/C=C/C(C)C
InChIInChI=1S/C10H18FNO.C9H18.3C2H6/c1-3-4-5-9(2)12-7-6-10(13)8-11;1-4-5-6-7-8-9(2)3;3*1-2/h3,9,12H,1,4-8H2,2H3;7-9H,4-6H2,1-3H3;3*1-2H3/b;8-7+;;;
InChIKeyGKTCOXQPEZHDSF-OINPTWARSA-N
XLogP8.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.71
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-fluoro-4-(hex-5-en-2-ylamino)butan-2-one;(E)-2-methyloct-3-ene?
The IUPAC name of ethane;1-fluoro-4-(hex-5-en-2-ylamino)butan-2-one;(E)-2-methyloct-3-ene (CID 144774161) is ethane;1-fluoro-4-(hex-5-en-2-ylamino)butan-2-one;(E)-2-methyloct-3-ene.
What is the SMILES notation for ethane;1-fluoro-4-(hex-5-en-2-ylamino)butan-2-one;(E)-2-methyloct-3-ene?
The canonical SMILES for ethane;1-fluoro-4-(hex-5-en-2-ylamino)butan-2-one;(E)-2-methyloct-3-ene is C=CCCC(C)NCCC(=O)CF.CC.CC.CC.CCCC/C=C/C(C)C.
What is the InChIKey of ethane;1-fluoro-4-(hex-5-en-2-ylamino)butan-2-one;(E)-2-methyloct-3-ene?
The InChIKey is GKTCOXQPEZHDSF-OINPTWARSA-N. The full InChI is InChI=1S/C10H18FNO.C9H18.3C2H6/c1-3-4-5-9(2)12-7-6-10(13)8-11;1-4-5-6-7-8-9(2)3;3*1-2/h3,9,12H,1,4-8H2,2H3;7-9H,4-6H2,1-3H3;3*1-2H3/b;8-7+;;;.
What are the key properties of ethane;1-fluoro-4-(hex-5-en-2-ylamino)butan-2-one;(E)-2-methyloct-3-ene?
ethane;1-fluoro-4-(hex-5-en-2-ylamino)butan-2-one;(E)-2-methyloct-3-ene has a molecular weight of 403.71 g/mol, XLogP of 8.33, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-fluoro-4-(hex-5-en-2-ylamino)butan-2-one;(E)-2-methyloct-3-ene is sourced from PubChem (CID 144774161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).