(E)-1,1-dimethoxy-4-(4-methoxyphenyl)but-3-en-2-one

C13H16O4 — CID 23258829

IUPAC(E)-1,1-dimethoxy-4-(4-methoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(/C=C/C(=O)C(OC)OC)cc1
InChIInChI=1S/C13H16O4/c1-15-11-7-4-10(5-8-11)6-9-12(14)13(16-2)17-3/h4-9,13H,1-3H3/b9-6+
InChIKeyIVIIHHJBCMQNDI-RMKNXTFCSA-N
MW236.27 g/mol
LogP1.90
Rot. Bonds6

About (E)-1,1-dimethoxy-4-(4-methoxyphenyl)but-3-en-2-one

(E)-1,1-dimethoxy-4-(4-methoxyphenyl)but-3-en-2-one (PubChem CID 23258829) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (E)-1,1-dimethoxy-4-(4-methoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1-dimethoxy-4-(4-methoxyphenyl)but-3-en-2-one
PubChem CID23258829
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(E)-1,1-dimethoxy-4-(4-methoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(/C=C/C(=O)C(OC)OC)cc1
InChIInChI=1S/C13H16O4/c1-15-11-7-4-10(5-8-11)6-9-12(14)13(16-2)17-3/h4-9,13H,1-3H3/b9-6+
InChIKeyIVIIHHJBCMQNDI-RMKNXTFCSA-N
XLogP1.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
CID 59090938
CID 59090938
CID 69129935
CID 69129935
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate
CID 54117428
potassium (E)-4-(4-methoxyphenyl)-2-oxobut-3-enoic acid
CID 54609624
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one
CID 23464062

Frequently Asked Questions

What is the IUPAC name of (E)-1,1-dimethoxy-4-(4-methoxyphenyl)but-3-en-2-one?
The IUPAC name of (E)-1,1-dimethoxy-4-(4-methoxyphenyl)but-3-en-2-one (CID 23258829) is (E)-1,1-dimethoxy-4-(4-methoxyphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-1,1-dimethoxy-4-(4-methoxyphenyl)but-3-en-2-one?
The canonical SMILES for (E)-1,1-dimethoxy-4-(4-methoxyphenyl)but-3-en-2-one is COc1ccc(/C=C/C(=O)C(OC)OC)cc1.
What is the InChIKey of (E)-1,1-dimethoxy-4-(4-methoxyphenyl)but-3-en-2-one?
The InChIKey is IVIIHHJBCMQNDI-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H16O4/c1-15-11-7-4-10(5-8-11)6-9-12(14)13(16-2)17-3/h4-9,13H,1-3H3/b9-6+.
What are the key properties of (E)-1,1-dimethoxy-4-(4-methoxyphenyl)but-3-en-2-one?
(E)-1,1-dimethoxy-4-(4-methoxyphenyl)but-3-en-2-one has a molecular weight of 236.27 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1-dimethoxy-4-(4-methoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 23258829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).