(1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one

C14H16O2 — CID 101348718

IUPAC(1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one
SMILESCOc1ccc(/C=C/C(=O)C=C(C)C)cc1
InChIInChI=1S/C14H16O2/c1-11(2)10-13(15)7-4-12-5-8-14(16-3)9-6-12/h4-10H,1-3H3/b7-4+
InChIKeyFTVCRDKYBDRFLX-QPJJXVBHSA-N
MW216.28 g/mol
LogP3.24
Rot. Bonds4

About (1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one

(1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one (PubChem CID 101348718) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one.

Molecular Properties

Compound Name(1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one
PubChem CID101348718
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one
SMILESCOc1ccc(/C=C/C(=O)C=C(C)C)cc1
InChIInChI=1S/C14H16O2/c1-11(2)10-13(15)7-4-12-5-8-14(16-3)9-6-12/h4-10H,1-3H3/b7-4+
InChIKeyFTVCRDKYBDRFLX-QPJJXVBHSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.24
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

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
(1E)-1-(4-methoxyphenyl)penta-1,4-dien-3-one
CID 23464062
(3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one
CID 135073117
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
5-amino-6,6,6-trifluoro-1-(4-methoxyphenyl)hexa-1,4-dien-3-one
CID 596513
5-methyl-1-phenylhexa-1,4-dien-3-one
CID 73164511
CID 69129935
CID 69129935
CID 59090938
CID 59090938
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

Frequently Asked Questions

What is the IUPAC name of (1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one?
The IUPAC name of (1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one (CID 101348718) is (1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one.
What is the SMILES notation for (1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one?
The canonical SMILES for (1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one is COc1ccc(/C=C/C(=O)C=C(C)C)cc1.
What is the InChIKey of (1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one?
The InChIKey is FTVCRDKYBDRFLX-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H16O2/c1-11(2)10-13(15)7-4-12-5-8-14(16-3)9-6-12/h4-10H,1-3H3/b7-4+.
What are the key properties of (1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one?
(1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one has a molecular weight of 216.28 g/mol, XLogP of 3.24, 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)-5-methylhexa-1,4-dien-3-one is sourced from PubChem (CID 101348718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).