(1E,4E)-1-(3,4-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one

C22H28O3 — CID 11638681

IUPAC(1E,4E)-1-(3,4-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one
SMILESCOc1ccc(/C=C/C(=O)/C=C/C2C(C)=CCCC2(C)C)cc1OC
InChIInChI=1S/C22H28O3/c1-16-7-6-14-22(2,3)19(16)12-11-18(23)10-8-17-9-13-20(24-4)21(15-17)25-5/h7-13,15,19H,6,14H2,1-5H3/b10-8+,12-11+
InChIKeyBJTNIMQOXNLZJY-REVVXPLQSA-N
MW340.46 g/mol
LogP5.22
Rot. Bonds6

About (1E,4E)-1-(3,4-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one

(1E,4E)-1-(3,4-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one (PubChem CID 11638681) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (1E,4E)-1-(3,4-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(3,4-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one
PubChem CID11638681
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(1E,4E)-1-(3,4-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one
SMILESCOc1ccc(/C=C/C(=O)/C=C/C2C(C)=CCCC2(C)C)cc1OC
InChIInChI=1S/C22H28O3/c1-16-7-6-14-22(2,3)19(16)12-11-18(23)10-8-17-9-13-20(24-4)21(15-17)25-5/h7-13,15,19H,6,14H2,1-5H3/b10-8+,12-11+
InChIKeyBJTNIMQOXNLZJY-REVVXPLQSA-N
XLogP5.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(3,4-dimethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 22347490
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
3-(3,4-dimethoxyphenyl)-1-(7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-en-1-one
CID 2795042
(E)-1-(4-acetylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 35741568
7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione
CID 68770825
1-(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 175414415
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(3,4-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(3,4-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one (CID 11638681) is (1E,4E)-1-(3,4-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(3,4-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(3,4-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one is COc1ccc(/C=C/C(=O)/C=C/C2C(C)=CCCC2(C)C)cc1OC.
What is the InChIKey of (1E,4E)-1-(3,4-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one?
The InChIKey is BJTNIMQOXNLZJY-REVVXPLQSA-N. The full InChI is InChI=1S/C22H28O3/c1-16-7-6-14-22(2,3)19(16)12-11-18(23)10-8-17-9-13-20(24-4)21(15-17)25-5/h7-13,15,19H,6,14H2,1-5H3/b10-8+,12-11+.
What are the key properties of (1E,4E)-1-(3,4-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one?
(1E,4E)-1-(3,4-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one has a molecular weight of 340.46 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(3,4-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 11638681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).