4-buta-1,3-dien-2-yl-1-heptan-4-yl-2-methylpiperazine;ethane;(4Z)-4-fluoro-2,5-dimethylhepta-2,4-diene;(E)-3-methylpent-3-en-2-one

C37H73FN2O — CID 143280599

IUPAC4-buta-1,3-dien-2-yl-1-heptan-4-yl-2-methylpiperazine;ethane;(4Z)-4-fluoro-2,5-dimethylhepta-2,4-diene;(E)-3-methylpent-3-en-2-one
SMILESC/C=C(\C)C(C)=O.C=CC(=C)N1CCN(C(CCC)CCC)C(C)C1.CC.CC.CC.CC/C(C)=C(\F)C=C(C)C
InChIInChI=1S/C16H30N2.C9H15F.C6H10O.3C2H6/c1-6-9-16(10-7-2)18-12-11-17(13-15(18)5)14(4)8-3;1-5-8(4)9(10)6-7(2)3;1-4-5(2)6(3)7;3*1-2/h8,15-16H,3-4,6-7,9-13H2,1-2,5H3;6H,5H2,1-4H3;4H,1-3H3;3*1-2H3/b;9-8-;5-4+;;;
InChIKeyVFRIRKNNDRXPIG-JEPWIUAQSA-N
MW581.00 g/mol
LogP11.89
Rot. Bonds10

About 4-buta-1,3-dien-2-yl-1-heptan-4-yl-2-methylpiperazine;ethane;(4Z)-4-fluoro-2,5-dimethylhepta-2,4-diene;(E)-3-methylpent-3-en-2-one

4-buta-1,3-dien-2-yl-1-heptan-4-yl-2-methylpiperazine;ethane;(4Z)-4-fluoro-2,5-dimethylhepta-2,4-diene;(E)-3-methylpent-3-en-2-one (PubChem CID 143280599) has the molecular formula C37H73FN2O and a molecular weight of 581.00 g/mol. Its IUPAC name is 4-buta-1,3-dien-2-yl-1-heptan-4-yl-2-methylpiperazine;ethane;(4Z)-4-fluoro-2,5-dimethylhepta-2,4-diene;(E)-3-methylpent-3-en-2-one.

Molecular Properties

Compound Name4-buta-1,3-dien-2-yl-1-heptan-4-yl-2-methylpiperazine;ethane;(4Z)-4-fluoro-2,5-dimethylhepta-2,4-diene;(E)-3-methylpent-3-en-2-one
PubChem CID143280599
Molecular FormulaC37H73FN2O
Molecular Weight581.00 g/mol
Exact Mass580.57
IUPAC Name4-buta-1,3-dien-2-yl-1-heptan-4-yl-2-methylpiperazine;ethane;(4Z)-4-fluoro-2,5-dimethylhepta-2,4-diene;(E)-3-methylpent-3-en-2-one
SMILESC/C=C(\C)C(C)=O.C=CC(=C)N1CCN(C(CCC)CCC)C(C)C1.CC.CC.CC.CC/C(C)=C(\F)C=C(C)C
InChIInChI=1S/C16H30N2.C9H15F.C6H10O.3C2H6/c1-6-9-16(10-7-2)18-12-11-17(13-15(18)5)14(4)8-3;1-5-8(4)9(10)6-7(2)3;1-4-5(2)6(3)7;3*1-2/h8,15-16H,3-4,6-7,9-13H2,1-2,5H3;6H,5H2,1-4H3;4H,1-3H3;3*1-2H3/b;9-8-;5-4+;;;
InChIKeyVFRIRKNNDRXPIG-JEPWIUAQSA-N
XLogP11.89
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.00
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z,6E)-6-ethylidenedec-7-en-5-yl]-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-8-one
CID 145320375

Frequently Asked Questions

What is the IUPAC name of 4-buta-1,3-dien-2-yl-1-heptan-4-yl-2-methylpiperazine;ethane;(4Z)-4-fluoro-2,5-dimethylhepta-2,4-diene;(E)-3-methylpent-3-en-2-one?
The IUPAC name of 4-buta-1,3-dien-2-yl-1-heptan-4-yl-2-methylpiperazine;ethane;(4Z)-4-fluoro-2,5-dimethylhepta-2,4-diene;(E)-3-methylpent-3-en-2-one (CID 143280599) is 4-buta-1,3-dien-2-yl-1-heptan-4-yl-2-methylpiperazine;ethane;(4Z)-4-fluoro-2,5-dimethylhepta-2,4-diene;(E)-3-methylpent-3-en-2-one.
What is the SMILES notation for 4-buta-1,3-dien-2-yl-1-heptan-4-yl-2-methylpiperazine;ethane;(4Z)-4-fluoro-2,5-dimethylhepta-2,4-diene;(E)-3-methylpent-3-en-2-one?
The canonical SMILES for 4-buta-1,3-dien-2-yl-1-heptan-4-yl-2-methylpiperazine;ethane;(4Z)-4-fluoro-2,5-dimethylhepta-2,4-diene;(E)-3-methylpent-3-en-2-one is C/C=C(\C)C(C)=O.C=CC(=C)N1CCN(C(CCC)CCC)C(C)C1.CC.CC.CC.CC/C(C)=C(\F)C=C(C)C.
What is the InChIKey of 4-buta-1,3-dien-2-yl-1-heptan-4-yl-2-methylpiperazine;ethane;(4Z)-4-fluoro-2,5-dimethylhepta-2,4-diene;(E)-3-methylpent-3-en-2-one?
The InChIKey is VFRIRKNNDRXPIG-JEPWIUAQSA-N. The full InChI is InChI=1S/C16H30N2.C9H15F.C6H10O.3C2H6/c1-6-9-16(10-7-2)18-12-11-17(13-15(18)5)14(4)8-3;1-5-8(4)9(10)6-7(2)3;1-4-5(2)6(3)7;3*1-2/h8,15-16H,3-4,6-7,9-13H2,1-2,5H3;6H,5H2,1-4H3;4H,1-3H3;3*1-2H3/b;9-8-;5-4+;;;.
What are the key properties of 4-buta-1,3-dien-2-yl-1-heptan-4-yl-2-methylpiperazine;ethane;(4Z)-4-fluoro-2,5-dimethylhepta-2,4-diene;(E)-3-methylpent-3-en-2-one?
4-buta-1,3-dien-2-yl-1-heptan-4-yl-2-methylpiperazine;ethane;(4Z)-4-fluoro-2,5-dimethylhepta-2,4-diene;(E)-3-methylpent-3-en-2-one has a molecular weight of 581.00 g/mol, XLogP of 11.89, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-1,3-dien-2-yl-1-heptan-4-yl-2-methylpiperazine;ethane;(4Z)-4-fluoro-2,5-dimethylhepta-2,4-diene;(E)-3-methylpent-3-en-2-one is sourced from PubChem (CID 143280599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).