(3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one

C14H16O2 — CID 135073117

IUPAC(3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one
SMILESCOc1ccc(/C=C/C(C)=C/C(C)=O)cc1
InChIInChI=1S/C14H16O2/c1-11(10-12(2)15)4-5-13-6-8-14(16-3)9-7-13/h4-10H,1-3H3/b5-4+,11-10+
InChIKeyFEDPSZGDLFZHBW-PMXBNEBOSA-N
MW216.28 g/mol
LogP3.24
Rot. Bonds4

About (3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one

(3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one (PubChem CID 135073117) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one
PubChem CID135073117
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one
SMILESCOc1ccc(/C=C/C(C)=C/C(C)=O)cc1
InChIInChI=1S/C14H16O2/c1-11(10-12(2)15)4-5-13-6-8-14(16-3)9-7-13/h4-10H,1-3H3/b5-4+,11-10+
InChIKeyFEDPSZGDLFZHBW-PMXBNEBOSA-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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1E)-1-(4-methoxyphenyl)-5-methylhexa-1,4-dien-3-one
CID 101348718
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
CID 69129935
CID 69129935
CID 59090938
CID 59090938
(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
ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 142213169
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
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one?
The IUPAC name of (3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one (CID 135073117) is (3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one.
What is the SMILES notation for (3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one?
The canonical SMILES for (3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one is COc1ccc(/C=C/C(C)=C/C(C)=O)cc1.
What is the InChIKey of (3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one?
The InChIKey is FEDPSZGDLFZHBW-PMXBNEBOSA-N. The full InChI is InChI=1S/C14H16O2/c1-11(10-12(2)15)4-5-13-6-8-14(16-3)9-7-13/h4-10H,1-3H3/b5-4+,11-10+.
What are the key properties of (3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one?
(3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-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 (3E,5E)-6-(4-methoxyphenyl)-4-methylhexa-3,5-dien-2-one is sourced from PubChem (CID 135073117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).