(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one

C15H27NO2 — CID 161106625

IUPAC(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)C.CC(C)C(=O)/C=C/CN(C)C
InChIInChI=1S/C9H17NO.C6H10O/c1-8(2)9(11)6-5-7-10(3)4;1-4-6(7)5(2)3/h5-6,8H,7H2,1-4H3;4-5H,1H2,2-3H3/b6-5+;
InChIKeyUJDCQCYPLIWYTC-IPZCTEOASA-N
MW253.39 g/mol
LogP2.73
Rot. Bonds6

About (E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one

(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one (PubChem CID 161106625) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is (E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one
PubChem CID161106625
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one
SMILESC=CC(=O)C(C)C.CC(C)C(=O)/C=C/CN(C)C
InChIInChI=1S/C9H17NO.C6H10O/c1-8(2)9(11)6-5-7-10(3)4;1-4-6(7)5(2)3/h5-6,8H,7H2,1-4H3;4-5H,1H2,2-3H3/b6-5+;
InChIKeyUJDCQCYPLIWYTC-IPZCTEOASA-N
XLogP2.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-6-[[2-[4-[(dimethylamino)methyl]-3-oxopent-4-en-2-yl]-3-(3-oxopent-4-en-2-yl)cyclopropyl]-methylamino]-2-methylhex-4-en-3-one
CID 146188172
propan-2-yl (E)-4-(dimethylamino)but-2-enoate
CID 143826764
N-hydroxy-2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetamide
CID 167020342
N-ethyl-N-methyl-2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetamide
CID 135165456
(E)-6-bromo-2-methylhex-4-en-3-one;ethane
CID 168909812
(E)-4-(dimethylamino)-N-propan-2-ylbut-2-enamide;2-methyl-N-propan-2-ylprop-2-enamide;N-propan-2-ylprop-2-enamide
CID 163774916
(E)-4-(dimethylamino)but-2-enamide;methane
CID 155781638
4-(dimethylamino)but-2-enamide;hydrochloride
CID 175776064
(E)-1-(4-butan-2-ylpiperidin-1-yl)-4-(dimethylamino)but-2-en-1-one
CID 139479032
2,3-dimethylbutan-2-yl (E)-4-(dimethylamino)but-2-enoate
CID 126513951
(2E)-N,N-dimethyl-4-[methyl(propan-2-yl)phosphanyl]penta-2,4-dien-1-amine
CID 174293606
4-(dimethylamino)-N-ethyl-N-methylbut-2-enamide
CID 123403461

Frequently Asked Questions

What is the IUPAC name of (E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one?
The IUPAC name of (E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one (CID 161106625) is (E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one.
What is the SMILES notation for (E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one?
The canonical SMILES for (E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one is C=CC(=O)C(C)C.CC(C)C(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one?
The InChIKey is UJDCQCYPLIWYTC-IPZCTEOASA-N. The full InChI is InChI=1S/C9H17NO.C6H10O/c1-8(2)9(11)6-5-7-10(3)4;1-4-6(7)5(2)3/h5-6,8H,7H2,1-4H3;4-5H,1H2,2-3H3/b6-5+;.
What are the key properties of (E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one?
(E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one has a molecular weight of 253.39 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(dimethylamino)-2-methylhex-4-en-3-one;4-methylpent-1-en-3-one is sourced from PubChem (CID 161106625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).