(2E,4Z)-1-(2-adamantyl)-5-(dimethylamino)penta-2,4-dien-1-one

C17H25NO — CID 2265588

IUPAC(2E,4Z)-1-(2-adamantyl)-5-(dimethylamino)penta-2,4-dien-1-one
SMILESCN(C)/C=C\C=C\C(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H25NO/c1-18(2)6-4-3-5-16(19)17-14-8-12-7-13(10-14)11-15(17)9-12/h3-6,12-15,17H,7-11H2,1-2H3/b5-3+,6-4-
InChIKeyMZSBLFBMITZSOA-UZNMPDEFSA-N
MW259.39 g/mol
LogP3.26
Rot. Bonds4

About (2E,4Z)-1-(2-adamantyl)-5-(dimethylamino)penta-2,4-dien-1-one

(2E,4Z)-1-(2-adamantyl)-5-(dimethylamino)penta-2,4-dien-1-one (PubChem CID 2265588) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is (2E,4Z)-1-(2-adamantyl)-5-(dimethylamino)penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4Z)-1-(2-adamantyl)-5-(dimethylamino)penta-2,4-dien-1-one
PubChem CID2265588
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name(2E,4Z)-1-(2-adamantyl)-5-(dimethylamino)penta-2,4-dien-1-one
SMILESCN(C)/C=C\C=C\C(=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H25NO/c1-18(2)6-4-3-5-16(19)17-14-8-12-7-13(10-14)11-15(17)9-12/h3-6,12-15,17H,7-11H2,1-2H3/b5-3+,6-4-
InChIKeyMZSBLFBMITZSOA-UZNMPDEFSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-1-(2-adamantyl)-5-(dimethylamino)penta-2,4-dien-1-one?
The IUPAC name of (2E,4Z)-1-(2-adamantyl)-5-(dimethylamino)penta-2,4-dien-1-one (CID 2265588) is (2E,4Z)-1-(2-adamantyl)-5-(dimethylamino)penta-2,4-dien-1-one.
What is the SMILES notation for (2E,4Z)-1-(2-adamantyl)-5-(dimethylamino)penta-2,4-dien-1-one?
The canonical SMILES for (2E,4Z)-1-(2-adamantyl)-5-(dimethylamino)penta-2,4-dien-1-one is CN(C)/C=C\C=C\C(=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of (2E,4Z)-1-(2-adamantyl)-5-(dimethylamino)penta-2,4-dien-1-one?
The InChIKey is MZSBLFBMITZSOA-UZNMPDEFSA-N. The full InChI is InChI=1S/C17H25NO/c1-18(2)6-4-3-5-16(19)17-14-8-12-7-13(10-14)11-15(17)9-12/h3-6,12-15,17H,7-11H2,1-2H3/b5-3+,6-4-.
What are the key properties of (2E,4Z)-1-(2-adamantyl)-5-(dimethylamino)penta-2,4-dien-1-one?
(2E,4Z)-1-(2-adamantyl)-5-(dimethylamino)penta-2,4-dien-1-one has a molecular weight of 259.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-1-(2-adamantyl)-5-(dimethylamino)penta-2,4-dien-1-one is sourced from PubChem (CID 2265588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).