(Z)-4-butyl-5-iodo-1-phenylnon-4-en-1-one

C19H27IO — CID 11304057

IUPAC(Z)-4-butyl-5-iodo-1-phenylnon-4-en-1-one
SMILESCCCC/C(I)=C(\CCCC)CCC(=O)c1ccccc1
InChIInChI=1S/C19H27IO/c1-3-5-10-16(18(20)13-6-4-2)14-15-19(21)17-11-8-7-9-12-17/h7-9,11-12H,3-6,10,13-15H2,1-2H3/b18-16-
InChIKeyWDVOLNRBVSFCRI-VLGSPTGOSA-N
MW398.33 g/mol
LogP6.72
Rot. Bonds10

About (Z)-4-butyl-5-iodo-1-phenylnon-4-en-1-one

(Z)-4-butyl-5-iodo-1-phenylnon-4-en-1-one (PubChem CID 11304057) has the molecular formula C19H27IO and a molecular weight of 398.33 g/mol. Its IUPAC name is (Z)-4-butyl-5-iodo-1-phenylnon-4-en-1-one.

Molecular Properties

Compound Name(Z)-4-butyl-5-iodo-1-phenylnon-4-en-1-one
PubChem CID11304057
Molecular FormulaC19H27IO
Molecular Weight398.33 g/mol
Exact Mass398.11
IUPAC Name(Z)-4-butyl-5-iodo-1-phenylnon-4-en-1-one
SMILESCCCC/C(I)=C(\CCCC)CCC(=O)c1ccccc1
InChIInChI=1S/C19H27IO/c1-3-5-10-16(18(20)13-6-4-2)14-15-19(21)17-11-8-7-9-12-17/h7-9,11-12H,3-6,10,13-15H2,1-2H3/b18-16-
InChIKeyWDVOLNRBVSFCRI-VLGSPTGOSA-N
XLogP6.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.33
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-phenylpentan-1-one
CID 143728184
1-phenylheptadecan-1-one
CID 577626
1-phenylnonane-1,4-dione
CID 570990
1-phenylbutan-1-one
CID 10315
1-phenylbutan-1-one;hydrobromide
CID 139638507
(E)-4-butyl-1-phenylnon-4-en-1-one
CID 12963608
methanethiol;1-phenylbutan-1-one
CID 143799522
molecular hydrogen;1-phenylbutan-1-one
CID 142208814
N,N-dibutyl-4-oxo-4-phenylbutanamide
CID 10684868
3-(dibutylamino)-1-phenylpropan-1-one
CID 62614247
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
(4-pentanoylphenyl) benzoate
CID 175812207

Frequently Asked Questions

What is the IUPAC name of (Z)-4-butyl-5-iodo-1-phenylnon-4-en-1-one?
The IUPAC name of (Z)-4-butyl-5-iodo-1-phenylnon-4-en-1-one (CID 11304057) is (Z)-4-butyl-5-iodo-1-phenylnon-4-en-1-one.
What is the SMILES notation for (Z)-4-butyl-5-iodo-1-phenylnon-4-en-1-one?
The canonical SMILES for (Z)-4-butyl-5-iodo-1-phenylnon-4-en-1-one is CCCC/C(I)=C(\CCCC)CCC(=O)c1ccccc1.
What is the InChIKey of (Z)-4-butyl-5-iodo-1-phenylnon-4-en-1-one?
The InChIKey is WDVOLNRBVSFCRI-VLGSPTGOSA-N. The full InChI is InChI=1S/C19H27IO/c1-3-5-10-16(18(20)13-6-4-2)14-15-19(21)17-11-8-7-9-12-17/h7-9,11-12H,3-6,10,13-15H2,1-2H3/b18-16-.
What are the key properties of (Z)-4-butyl-5-iodo-1-phenylnon-4-en-1-one?
(Z)-4-butyl-5-iodo-1-phenylnon-4-en-1-one has a molecular weight of 398.33 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-butyl-5-iodo-1-phenylnon-4-en-1-one is sourced from PubChem (CID 11304057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).