4-ethyl-1-[methyl-[(Z)-3-methylhex-4-enyl]amino]hexan-3-one

C16H31NO — CID 129055437

IUPAC4-ethyl-1-[methyl-[(Z)-3-methylhex-4-enyl]amino]hexan-3-one
SMILESC/C=C\C(C)CCN(C)CCC(=O)C(CC)CC
InChIInChI=1S/C16H31NO/c1-6-9-14(4)10-12-17(5)13-11-16(18)15(7-2)8-3/h6,9,14-15H,7-8,10-13H2,1-5H3/b9-6-
InChIKeyKUXPZALUZSKXET-TWGQIWQCSA-N
MW253.43 g/mol
LogP3.92
Rot. Bonds10

About 4-ethyl-1-[methyl-[(Z)-3-methylhex-4-enyl]amino]hexan-3-one

4-ethyl-1-[methyl-[(Z)-3-methylhex-4-enyl]amino]hexan-3-one (PubChem CID 129055437) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 4-ethyl-1-[methyl-[(Z)-3-methylhex-4-enyl]amino]hexan-3-one.

Molecular Properties

Compound Name4-ethyl-1-[methyl-[(Z)-3-methylhex-4-enyl]amino]hexan-3-one
PubChem CID129055437
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name4-ethyl-1-[methyl-[(Z)-3-methylhex-4-enyl]amino]hexan-3-one
SMILESC/C=C\C(C)CCN(C)CCC(=O)C(CC)CC
InChIInChI=1S/C16H31NO/c1-6-9-14(4)10-12-17(5)13-11-16(18)15(7-2)8-3/h6,9,14-15H,7-8,10-13H2,1-5H3/b9-6-
InChIKeyKUXPZALUZSKXET-TWGQIWQCSA-N
XLogP3.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[methyl-[(Z)-3-methylhex-4-enyl]amino]hexan-3-one?
The IUPAC name of 4-ethyl-1-[methyl-[(Z)-3-methylhex-4-enyl]amino]hexan-3-one (CID 129055437) is 4-ethyl-1-[methyl-[(Z)-3-methylhex-4-enyl]amino]hexan-3-one.
What is the SMILES notation for 4-ethyl-1-[methyl-[(Z)-3-methylhex-4-enyl]amino]hexan-3-one?
The canonical SMILES for 4-ethyl-1-[methyl-[(Z)-3-methylhex-4-enyl]amino]hexan-3-one is C/C=C\C(C)CCN(C)CCC(=O)C(CC)CC.
What is the InChIKey of 4-ethyl-1-[methyl-[(Z)-3-methylhex-4-enyl]amino]hexan-3-one?
The InChIKey is KUXPZALUZSKXET-TWGQIWQCSA-N. The full InChI is InChI=1S/C16H31NO/c1-6-9-14(4)10-12-17(5)13-11-16(18)15(7-2)8-3/h6,9,14-15H,7-8,10-13H2,1-5H3/b9-6-.
What are the key properties of 4-ethyl-1-[methyl-[(Z)-3-methylhex-4-enyl]amino]hexan-3-one?
4-ethyl-1-[methyl-[(Z)-3-methylhex-4-enyl]amino]hexan-3-one has a molecular weight of 253.43 g/mol, XLogP of 3.92, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[methyl-[(Z)-3-methylhex-4-enyl]amino]hexan-3-one is sourced from PubChem (CID 129055437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).