(2E)-1-(1-adamantyl)-5-phenylpenta-2,4-dien-1-one

C21H24O — CID 20763924

IUPAC(2E)-1-(1-adamantyl)-5-phenylpenta-2,4-dien-1-one
SMILESO=C(/C=C/C=Cc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24O/c22-20(9-5-4-8-16-6-2-1-3-7-16)21-13-17-10-18(14-21)12-19(11-17)15-21/h1-9,17-19H,10-15H2/b8-4?,9-5+
InChIKeyDHJAANZIQBGMFU-YUIQCLSOSA-N
MW292.42 g/mol
LogP5.04
Rot. Bonds4

About (2E)-1-(1-adamantyl)-5-phenylpenta-2,4-dien-1-one

(2E)-1-(1-adamantyl)-5-phenylpenta-2,4-dien-1-one (PubChem CID 20763924) has the molecular formula C21H24O and a molecular weight of 292.42 g/mol. Its IUPAC name is (2E)-1-(1-adamantyl)-5-phenylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-1-(1-adamantyl)-5-phenylpenta-2,4-dien-1-one
PubChem CID20763924
Molecular FormulaC21H24O
Molecular Weight292.42 g/mol
Exact Mass292.18
IUPAC Name(2E)-1-(1-adamantyl)-5-phenylpenta-2,4-dien-1-one
SMILESO=C(/C=C/C=Cc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24O/c22-20(9-5-4-8-16-6-2-1-3-7-16)21-13-17-10-18(14-21)12-19(11-17)15-21/h1-9,17-19H,10-15H2/b8-4?,9-5+
InChIKeyDHJAANZIQBGMFU-YUIQCLSOSA-N
XLogP5.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[(3E,5E)-6-phenylhexa-3,5-dien-2-ylidene]amino]adamantane-1-carboxamide
CID 6025045
(E)-1-(1-adamantyl)-3-(2-bromophenyl)prop-2-en-1-one
CID 19571273
1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one
CID 3107899
1-(1-adamantyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 72741547
(E)-1-(1-adamantyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 14511574
(1Z,3Z,6Z,8E)-1,9-diphenylnona-1,3,6,8-tetraen-5-one
CID 51568438
(1E,3E,7E,9E)-1,10-diphenyldeca-1,3,7,9-tetraene-5,6-dione
CID 6152775
(E)-1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one;iodomethane
CID 126467817
(2E,4E)-1-cyclopropyl-5-phenylpenta-2,4-dien-1-one
CID 21176370
5-phenylpenta-2,4-dienoic acid;hydrochloride
CID 173012318
1-(1-adamantyl)-3-quinolin-2-ylprop-2-en-1-one
CID 69163412
ethene;5-phenylpenta-2,4-dienoic acid
CID 161205053

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(1-adamantyl)-5-phenylpenta-2,4-dien-1-one?
The IUPAC name of (2E)-1-(1-adamantyl)-5-phenylpenta-2,4-dien-1-one (CID 20763924) is (2E)-1-(1-adamantyl)-5-phenylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E)-1-(1-adamantyl)-5-phenylpenta-2,4-dien-1-one?
The canonical SMILES for (2E)-1-(1-adamantyl)-5-phenylpenta-2,4-dien-1-one is O=C(/C=C/C=Cc1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2E)-1-(1-adamantyl)-5-phenylpenta-2,4-dien-1-one?
The InChIKey is DHJAANZIQBGMFU-YUIQCLSOSA-N. The full InChI is InChI=1S/C21H24O/c22-20(9-5-4-8-16-6-2-1-3-7-16)21-13-17-10-18(14-21)12-19(11-17)15-21/h1-9,17-19H,10-15H2/b8-4?,9-5+.
What are the key properties of (2E)-1-(1-adamantyl)-5-phenylpenta-2,4-dien-1-one?
(2E)-1-(1-adamantyl)-5-phenylpenta-2,4-dien-1-one has a molecular weight of 292.42 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(1-adamantyl)-5-phenylpenta-2,4-dien-1-one is sourced from PubChem (CID 20763924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).