(E)-2-methyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-4-en-3-one

C15H29NO — CID 58143613

IUPAC(E)-2-methyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-4-en-3-one
SMILESCC(C)C/C(=C\CCNC(C)C)C(=O)C(C)C
InChIInChI=1S/C15H29NO/c1-11(2)10-14(15(17)12(3)4)8-7-9-16-13(5)6/h8,11-13,16H,7,9-10H2,1-6H3/b14-8+
InChIKeyVYIOLNNVXLEZKF-RIYZIHGNSA-N
MW239.40 g/mol
LogP3.57
Rot. Bonds8

About (E)-2-methyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-4-en-3-one

(E)-2-methyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-4-en-3-one (PubChem CID 58143613) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is (E)-2-methyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-4-en-3-one.

Molecular Properties

Compound Name(E)-2-methyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-4-en-3-one
PubChem CID58143613
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name(E)-2-methyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-4-en-3-one
SMILESCC(C)C/C(=C\CCNC(C)C)C(=O)C(C)C
InChIInChI=1S/C15H29NO/c1-11(2)10-14(15(17)12(3)4)8-7-9-16-13(5)6/h8,11-13,16H,7,9-10H2,1-6H3/b14-8+
InChIKeyVYIOLNNVXLEZKF-RIYZIHGNSA-N
XLogP3.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-4-en-3-one?
The IUPAC name of (E)-2-methyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-4-en-3-one (CID 58143613) is (E)-2-methyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-4-en-3-one.
What is the SMILES notation for (E)-2-methyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-4-en-3-one?
The canonical SMILES for (E)-2-methyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-4-en-3-one is CC(C)C/C(=C\CCNC(C)C)C(=O)C(C)C.
What is the InChIKey of (E)-2-methyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-4-en-3-one?
The InChIKey is VYIOLNNVXLEZKF-RIYZIHGNSA-N. The full InChI is InChI=1S/C15H29NO/c1-11(2)10-14(15(17)12(3)4)8-7-9-16-13(5)6/h8,11-13,16H,7,9-10H2,1-6H3/b14-8+.
What are the key properties of (E)-2-methyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-4-en-3-one?
(E)-2-methyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-4-en-3-one has a molecular weight of 239.40 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-(2-methylpropyl)-7-(propan-2-ylamino)hept-4-en-3-one is sourced from PubChem (CID 58143613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).