(2Z,5Z)-1-(dimethylamino)-3-methylocta-2,5-dien-4-one

C11H19NO — CID 123470734

IUPAC(2Z,5Z)-1-(dimethylamino)-3-methylocta-2,5-dien-4-one
SMILESCC/C=C\C(=O)/C(C)=C\CN(C)C
InChIInChI=1S/C11H19NO/c1-5-6-7-11(13)10(2)8-9-12(3)4/h6-8H,5,9H2,1-4H3/b7-6-,10-8-
InChIKeyYFUWWCIBKRKCEN-INZNQPOWSA-N
MW181.28 g/mol
LogP2.03
Rot. Bonds5

About (2Z,5Z)-1-(dimethylamino)-3-methylocta-2,5-dien-4-one

(2Z,5Z)-1-(dimethylamino)-3-methylocta-2,5-dien-4-one (PubChem CID 123470734) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (2Z,5Z)-1-(dimethylamino)-3-methylocta-2,5-dien-4-one.

Molecular Properties

Compound Name(2Z,5Z)-1-(dimethylamino)-3-methylocta-2,5-dien-4-one
PubChem CID123470734
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(2Z,5Z)-1-(dimethylamino)-3-methylocta-2,5-dien-4-one
SMILESCC/C=C\C(=O)/C(C)=C\CN(C)C
InChIInChI=1S/C11H19NO/c1-5-6-7-11(13)10(2)8-9-12(3)4/h6-8H,5,9H2,1-4H3/b7-6-,10-8-
InChIKeyYFUWWCIBKRKCEN-INZNQPOWSA-N
XLogP2.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-1-(dimethylamino)-3-methylocta-2,5-dien-4-one?
The IUPAC name of (2Z,5Z)-1-(dimethylamino)-3-methylocta-2,5-dien-4-one (CID 123470734) is (2Z,5Z)-1-(dimethylamino)-3-methylocta-2,5-dien-4-one.
What is the SMILES notation for (2Z,5Z)-1-(dimethylamino)-3-methylocta-2,5-dien-4-one?
The canonical SMILES for (2Z,5Z)-1-(dimethylamino)-3-methylocta-2,5-dien-4-one is CC/C=C\C(=O)/C(C)=C\CN(C)C.
What is the InChIKey of (2Z,5Z)-1-(dimethylamino)-3-methylocta-2,5-dien-4-one?
The InChIKey is YFUWWCIBKRKCEN-INZNQPOWSA-N. The full InChI is InChI=1S/C11H19NO/c1-5-6-7-11(13)10(2)8-9-12(3)4/h6-8H,5,9H2,1-4H3/b7-6-,10-8-.
What are the key properties of (2Z,5Z)-1-(dimethylamino)-3-methylocta-2,5-dien-4-one?
(2Z,5Z)-1-(dimethylamino)-3-methylocta-2,5-dien-4-one has a molecular weight of 181.28 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-1-(dimethylamino)-3-methylocta-2,5-dien-4-one is sourced from PubChem (CID 123470734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).