2-methyl-4-[methyl(propan-2-yl)amino]-4-pent-4-enylnon-8-en-3-one

C19H35NO — CID 90351469

IUPAC2-methyl-4-[methyl(propan-2-yl)amino]-4-pent-4-enylnon-8-en-3-one
SMILESC=CCCCC(CCCC=C)(C(=O)C(C)C)N(C)C(C)C
InChIInChI=1S/C19H35NO/c1-8-10-12-14-19(15-13-11-9-2,18(21)16(3)4)20(7)17(5)6/h8-9,16-17H,1-2,10-15H2,3-7H3
InChIKeyYQXNCGDVKOEDPL-UHFFFAOYSA-N
MW293.50 g/mol
LogP5.00
Rot. Bonds12

About 2-methyl-4-[methyl(propan-2-yl)amino]-4-pent-4-enylnon-8-en-3-one

2-methyl-4-[methyl(propan-2-yl)amino]-4-pent-4-enylnon-8-en-3-one (PubChem CID 90351469) has the molecular formula C19H35NO and a molecular weight of 293.50 g/mol. Its IUPAC name is 2-methyl-4-[methyl(propan-2-yl)amino]-4-pent-4-enylnon-8-en-3-one.

Molecular Properties

Compound Name2-methyl-4-[methyl(propan-2-yl)amino]-4-pent-4-enylnon-8-en-3-one
PubChem CID90351469
Molecular FormulaC19H35NO
Molecular Weight293.50 g/mol
Exact Mass293.27
IUPAC Name2-methyl-4-[methyl(propan-2-yl)amino]-4-pent-4-enylnon-8-en-3-one
SMILESC=CCCCC(CCCC=C)(C(=O)C(C)C)N(C)C(C)C
InChIInChI=1S/C19H35NO/c1-8-10-12-14-19(15-13-11-9-2,18(21)16(3)4)20(7)17(5)6/h8-9,16-17H,1-2,10-15H2,3-7H3
InChIKeyYQXNCGDVKOEDPL-UHFFFAOYSA-N
XLogP5.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
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 2-methyl-4-[methyl(propan-2-yl)amino]-4-pent-4-enylnon-8-en-3-one?
The IUPAC name of 2-methyl-4-[methyl(propan-2-yl)amino]-4-pent-4-enylnon-8-en-3-one (CID 90351469) is 2-methyl-4-[methyl(propan-2-yl)amino]-4-pent-4-enylnon-8-en-3-one.
What is the SMILES notation for 2-methyl-4-[methyl(propan-2-yl)amino]-4-pent-4-enylnon-8-en-3-one?
The canonical SMILES for 2-methyl-4-[methyl(propan-2-yl)amino]-4-pent-4-enylnon-8-en-3-one is C=CCCCC(CCCC=C)(C(=O)C(C)C)N(C)C(C)C.
What is the InChIKey of 2-methyl-4-[methyl(propan-2-yl)amino]-4-pent-4-enylnon-8-en-3-one?
The InChIKey is YQXNCGDVKOEDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO/c1-8-10-12-14-19(15-13-11-9-2,18(21)16(3)4)20(7)17(5)6/h8-9,16-17H,1-2,10-15H2,3-7H3.
What are the key properties of 2-methyl-4-[methyl(propan-2-yl)amino]-4-pent-4-enylnon-8-en-3-one?
2-methyl-4-[methyl(propan-2-yl)amino]-4-pent-4-enylnon-8-en-3-one has a molecular weight of 293.50 g/mol, XLogP of 5.00, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(propan-2-yl)amino]-4-pent-4-enylnon-8-en-3-one is sourced from PubChem (CID 90351469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).