(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one

C12H12O2 — CID 23464062

IUPAC(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one
SMILESC=CC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C12H12O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h3-9H,1H2,2H3/b7-4+
InChIKeySKPMKGXGASTHIA-QPJJXVBHSA-N
MW188.23 g/mol
LogP2.46
Rot. Bonds4

About (1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one

(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one (PubChem CID 23464062) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one
PubChem CID23464062
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one
SMILESC=CC(=O)/C=C/c1ccc(OC)cc1
InChIInChI=1S/C12H12O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h3-9H,1H2,2H3/b7-4+
InChIKeySKPMKGXGASTHIA-QPJJXVBHSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one
CID 101348718
5-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
CID 71326301
bis((1E,4Z,6E)-5-hydroxy-1,7-bis(4-methoxyphenyl)hepta-1,4,6-trien-3-one);nickel
CID 10842631
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
CID 69129935
CID 69129935
CID 59090938
CID 59090938
1-(4-hydroxyphenyl)penta-1,4-dien-3-one
CID 66749141
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
1-(4-methoxyphenyl)-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dien-3-one
CID 54520299

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one?
The IUPAC name of (1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one (CID 23464062) is (1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one is C=CC(=O)/C=C/c1ccc(OC)cc1.
What is the InChIKey of (1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one?
The InChIKey is SKPMKGXGASTHIA-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H12O2/c1-3-11(13)7-4-10-5-8-12(14-2)9-6-10/h3-9H,1H2,2H3/b7-4+.
What are the key properties of (1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one?
(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one has a molecular weight of 188.23 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one is sourced from PubChem (CID 23464062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).