(1Z)-1-(cyclohexen-1-yl)-1-methylselanyl-4-phenylhepta-1,6-dien-3-one

C20H24OSe — CID 11222107

IUPAC(1Z)-1-(cyclohexen-1-yl)-1-methylselanyl-4-phenylhepta-1,6-dien-3-one
SMILESC=CCC(C(=O)/C=C(\[Se]C)C1=CCCCC1)c1ccccc1
InChIInChI=1S/C20H24OSe/c1-3-10-18(16-11-6-4-7-12-16)19(21)15-20(22-2)17-13-8-5-9-14-17/h3-4,6-7,11-13,15,18H,1,5,8-10,14H2,2H3/b20-15-
InChIKeyBXZPSAVSBHSKSK-HKWRFOASSA-N
MW359.37 g/mol
LogP5.05
Rot. Bonds7

About (1Z)-1-(cyclohexen-1-yl)-1-methylselanyl-4-phenylhepta-1,6-dien-3-one

(1Z)-1-(cyclohexen-1-yl)-1-methylselanyl-4-phenylhepta-1,6-dien-3-one (PubChem CID 11222107) has the molecular formula C20H24OSe and a molecular weight of 359.37 g/mol. Its IUPAC name is (1Z)-1-(cyclohexen-1-yl)-1-methylselanyl-4-phenylhepta-1,6-dien-3-one.

Molecular Properties

Compound Name(1Z)-1-(cyclohexen-1-yl)-1-methylselanyl-4-phenylhepta-1,6-dien-3-one
PubChem CID11222107
Molecular FormulaC20H24OSe
Molecular Weight359.37 g/mol
Exact Mass360.10
IUPAC Name(1Z)-1-(cyclohexen-1-yl)-1-methylselanyl-4-phenylhepta-1,6-dien-3-one
SMILESC=CCC(C(=O)/C=C(\[Se]C)C1=CCCCC1)c1ccccc1
InChIInChI=1S/C20H24OSe/c1-3-10-18(16-11-6-4-7-12-16)19(21)15-20(22-2)17-13-8-5-9-14-17/h3-4,6-7,11-13,15,18H,1,5,8-10,14H2,2H3/b20-15-
InChIKeyBXZPSAVSBHSKSK-HKWRFOASSA-N
XLogP5.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.37
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(cyclohexen-1-yl)-3-phenylpent-4-en-1-one
CID 134966270
4,6-diphenylnona-1,8-dien-5-one
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3-phenylhexa-1,5-dien-2-ol
CID 173444348
1-(cyclohepten-1-yl)-2-phenylsulfanylethanone
CID 106651892
(2S)-1-(4-hydroxy-4-phenylpiperidin-1-yl)-2-phenylpent-4-en-1-one
CID 124620194
N,N-dimethyl-2-phenylpent-4-eneselenoamide
CID 11323079
1-(cyclohexen-1-yl)-2-(2-fluorophenyl)sulfanylethanone
CID 106651945
ethyl 3-oxo-4-phenylhept-6-enoate
CID 11746930
1-(cyclopenten-1-yl)-3-methyl-2-phenylpentan-1-one
CID 62078829
[(Z)-1-(cyclohexen-1-yl)prop-1-enyl] prop-2-enyl carbonate
CID 101385200
1-(cyclohexen-1-yl)hex-5-en-1-one
CID 15531059
(2R)-2-(4-methoxyphenyl)pent-4-enoic acid
CID 124577541

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(cyclohexen-1-yl)-1-methylselanyl-4-phenylhepta-1,6-dien-3-one?
The IUPAC name of (1Z)-1-(cyclohexen-1-yl)-1-methylselanyl-4-phenylhepta-1,6-dien-3-one (CID 11222107) is (1Z)-1-(cyclohexen-1-yl)-1-methylselanyl-4-phenylhepta-1,6-dien-3-one.
What is the SMILES notation for (1Z)-1-(cyclohexen-1-yl)-1-methylselanyl-4-phenylhepta-1,6-dien-3-one?
The canonical SMILES for (1Z)-1-(cyclohexen-1-yl)-1-methylselanyl-4-phenylhepta-1,6-dien-3-one is C=CCC(C(=O)/C=C(\[Se]C)C1=CCCCC1)c1ccccc1.
What is the InChIKey of (1Z)-1-(cyclohexen-1-yl)-1-methylselanyl-4-phenylhepta-1,6-dien-3-one?
The InChIKey is BXZPSAVSBHSKSK-HKWRFOASSA-N. The full InChI is InChI=1S/C20H24OSe/c1-3-10-18(16-11-6-4-7-12-16)19(21)15-20(22-2)17-13-8-5-9-14-17/h3-4,6-7,11-13,15,18H,1,5,8-10,14H2,2H3/b20-15-.
What are the key properties of (1Z)-1-(cyclohexen-1-yl)-1-methylselanyl-4-phenylhepta-1,6-dien-3-one?
(1Z)-1-(cyclohexen-1-yl)-1-methylselanyl-4-phenylhepta-1,6-dien-3-one has a molecular weight of 359.37 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(cyclohexen-1-yl)-1-methylselanyl-4-phenylhepta-1,6-dien-3-one is sourced from PubChem (CID 11222107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).