(1E,4E)-1-(2-methoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one

C21H26O2 — CID 71456577

IUPAC(1E,4E)-1-(2-methoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
SMILESCOc1ccccc1/C=C/C(=O)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C21H26O2/c1-16-8-7-15-21(2,3)19(16)14-13-18(22)12-11-17-9-5-6-10-20(17)23-4/h5-6,9-14H,7-8,15H2,1-4H3/b12-11+,14-13+
InChIKeyPVRSROWMRPQANJ-LDHFCIDVSA-N
MW310.44 g/mol
LogP5.36
Rot. Bonds5

About (1E,4E)-1-(2-methoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one

(1E,4E)-1-(2-methoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one (PubChem CID 71456577) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (1E,4E)-1-(2-methoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(2-methoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
PubChem CID71456577
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(1E,4E)-1-(2-methoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
SMILESCOc1ccccc1/C=C/C(=O)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C21H26O2/c1-16-8-7-15-21(2,3)19(16)14-13-18(22)12-11-17-9-5-6-10-20(17)23-4/h5-6,9-14H,7-8,15H2,1-4H3/b12-11+,14-13+
InChIKeyPVRSROWMRPQANJ-LDHFCIDVSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.36
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,4E)-1-(2-nitrophenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 71461976
(1E,4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 71472183
N-(2-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 87746461
3-methoxy-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid
CID 13489922
3-methyl-5-[2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]penta-2,4-dienoic acid
CID 54540162
(E)-N-(3-methoxyphenyl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
CID 24760774
(E)-N-methoxy-N-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
CID 10561866
(1E,6E)-5-hydroxy-1,7-bis(2-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 153275178
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 11759358
sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate
CID 70627257

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(2-methoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(2-methoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one (CID 71456577) is (1E,4E)-1-(2-methoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(2-methoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(2-methoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one is COc1ccccc1/C=C/C(=O)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of (1E,4E)-1-(2-methoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
The InChIKey is PVRSROWMRPQANJ-LDHFCIDVSA-N. The full InChI is InChI=1S/C21H26O2/c1-16-8-7-15-21(2,3)19(16)14-13-18(22)12-11-17-9-5-6-10-20(17)23-4/h5-6,9-14H,7-8,15H2,1-4H3/b12-11+,14-13+.
What are the key properties of (1E,4E)-1-(2-methoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one?
(1E,4E)-1-(2-methoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one has a molecular weight of 310.44 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(2-methoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 71456577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).