(E)-6,6-dimethyl-4-(methylamino)hept-3-en-2-one

C10H19NO — CID 143246627

IUPAC(E)-6,6-dimethyl-4-(methylamino)hept-3-en-2-one
SMILESCN/C(=C/C(C)=O)CC(C)(C)C
InChIInChI=1S/C10H19NO/c1-8(12)6-9(11-5)7-10(2,3)4/h6,11H,7H2,1-5H3/b9-6+
InChIKeyKJIYIPIGHJWQDM-RMKNXTFCSA-N
MW169.27 g/mol
LogP2.11
Rot. Bonds3

About (E)-6,6-dimethyl-4-(methylamino)hept-3-en-2-one

(E)-6,6-dimethyl-4-(methylamino)hept-3-en-2-one (PubChem CID 143246627) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is (E)-6,6-dimethyl-4-(methylamino)hept-3-en-2-one.

Molecular Properties

Compound Name(E)-6,6-dimethyl-4-(methylamino)hept-3-en-2-one
PubChem CID143246627
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name(E)-6,6-dimethyl-4-(methylamino)hept-3-en-2-one
SMILESCN/C(=C/C(C)=O)CC(C)(C)C
InChIInChI=1S/C10H19NO/c1-8(12)6-9(11-5)7-10(2,3)4/h6,11H,7H2,1-5H3/b9-6+
InChIKeyKJIYIPIGHJWQDM-RMKNXTFCSA-N
XLogP2.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4,6,6-trimethylhept-3-en-2-one
CID 12636167
2,3,5,5-tetramethylhex-2-enoic acid
CID 131136354
CID 159178711
CID 159178711
3,5,5-trimethylhex-2-enamide
CID 88743571
N-acetyl-3,3-dimethylbutanamide
CID 59565837
(Z)-4-(hydroxyamino)pent-3-en-2-one
CID 87477057
6,8,8-trimethylnona-2,5-dien-4-one
CID 3024518
(E)-4-ethoxy-4-(methylamino)but-3-en-2-one
CID 45085695
N,3,3-trimethylbutanethioamide
CID 15634522
5-hydroxy-4,5-dimethylhex-3-en-2-one
CID 91550756
oxidanium;4,4-dihydroxypentan-2-one;(Z)-4-hydroxypent-3-en-2-one;pentane-2,4-dione;hydrate
CID 159118424
N,3,3,5,5-pentamethylhexanamide
CID 134573804

Frequently Asked Questions

What is the IUPAC name of (E)-6,6-dimethyl-4-(methylamino)hept-3-en-2-one?
The IUPAC name of (E)-6,6-dimethyl-4-(methylamino)hept-3-en-2-one (CID 143246627) is (E)-6,6-dimethyl-4-(methylamino)hept-3-en-2-one.
What is the SMILES notation for (E)-6,6-dimethyl-4-(methylamino)hept-3-en-2-one?
The canonical SMILES for (E)-6,6-dimethyl-4-(methylamino)hept-3-en-2-one is CN/C(=C/C(C)=O)CC(C)(C)C.
What is the InChIKey of (E)-6,6-dimethyl-4-(methylamino)hept-3-en-2-one?
The InChIKey is KJIYIPIGHJWQDM-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H19NO/c1-8(12)6-9(11-5)7-10(2,3)4/h6,11H,7H2,1-5H3/b9-6+.
What are the key properties of (E)-6,6-dimethyl-4-(methylamino)hept-3-en-2-one?
(E)-6,6-dimethyl-4-(methylamino)hept-3-en-2-one has a molecular weight of 169.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6-dimethyl-4-(methylamino)hept-3-en-2-one is sourced from PubChem (CID 143246627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).