(E)-4-phenyl-1,1-dipropoxybut-3-en-2-one

C16H22O3 — CID 11482415

IUPAC(E)-4-phenyl-1,1-dipropoxybut-3-en-2-one
SMILESCCCOC(OCCC)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H22O3/c1-3-12-18-16(19-13-4-2)15(17)11-10-14-8-6-5-7-9-14/h5-11,16H,3-4,12-13H2,1-2H3/b11-10+
InChIKeyWDZHUNADNBGGQU-ZHACJKMWSA-N
MW262.35 g/mol
LogP3.45
Rot. Bonds9

About (E)-4-phenyl-1,1-dipropoxybut-3-en-2-one

(E)-4-phenyl-1,1-dipropoxybut-3-en-2-one (PubChem CID 11482415) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (E)-4-phenyl-1,1-dipropoxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-phenyl-1,1-dipropoxybut-3-en-2-one
PubChem CID11482415
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(E)-4-phenyl-1,1-dipropoxybut-3-en-2-one
SMILESCCCOC(OCCC)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C16H22O3/c1-3-12-18-16(19-13-4-2)15(17)11-10-14-8-6-5-7-9-14/h5-11,16H,3-4,12-13H2,1-2H3/b11-10+
InChIKeyWDZHUNADNBGGQU-ZHACJKMWSA-N
XLogP3.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Lehualide B
CID 11517742
(E)-1,1-dimethoxy-4-phenylbut-3-en-2-one
CID 12243178
(4Z,6Z)-4,6-dibenzylidene-2,2-dimethyl-1,3-dioxan-5-one
CID 5387558
1,1-Dimethyl-2-oxo-4-phenyl-3-butenyl acetate
CID 792882
Methyl 2-oxo-4-phenylbut-3-enoate
CID 582963
3-Butenoic acid, 2-oxo-4-phenyl-, methyl ester
CID 5371810
(E)-5-[(2-methylpropan-2-yl)oxy]-1-phenyl-5-(2,2,2-trifluoroethoxy)pent-1-en-3-one
CID 11771860
(4E,6E)-1-[(2-methylpropan-2-yl)oxy]-7-phenyl-1-(2,2,2-trifluoroethoxy)hepta-4,6-dien-3-one
CID 134932444
(1E)-1-(4-fluorophenyl)-2-methyl-4-(2-methylpropoxy)penta-1,4-dien-3-one
CID 139255357
(E)-1-(fluoromethoxy)-4-phenylbut-3-en-2-one
CID 177853419
ethyl (3E,5E)-2-oxo-6-phenylhexa-3,5-dienoate
CID 10933281
tert-butyl (E)-2-oxo-4-phenylbut-3-enoate
CID 135083743

Frequently Asked Questions

What is the IUPAC name of (E)-4-phenyl-1,1-dipropoxybut-3-en-2-one?
The IUPAC name of (E)-4-phenyl-1,1-dipropoxybut-3-en-2-one (CID 11482415) is (E)-4-phenyl-1,1-dipropoxybut-3-en-2-one.
What is the SMILES notation for (E)-4-phenyl-1,1-dipropoxybut-3-en-2-one?
The canonical SMILES for (E)-4-phenyl-1,1-dipropoxybut-3-en-2-one is CCCOC(OCCC)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-4-phenyl-1,1-dipropoxybut-3-en-2-one?
The InChIKey is WDZHUNADNBGGQU-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-12-18-16(19-13-4-2)15(17)11-10-14-8-6-5-7-9-14/h5-11,16H,3-4,12-13H2,1-2H3/b11-10+.
What are the key properties of (E)-4-phenyl-1,1-dipropoxybut-3-en-2-one?
(E)-4-phenyl-1,1-dipropoxybut-3-en-2-one has a molecular weight of 262.35 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-phenyl-1,1-dipropoxybut-3-en-2-one is sourced from PubChem (CID 11482415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).