2-(2,4,5-trimethoxy-3-propan-2-ylphenyl)-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone

C23H34O4 — CID 14635025

IUPAC2-(2,4,5-trimethoxy-3-propan-2-ylphenyl)-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone
SMILESCOc1cc(CC(=O)C2=C(C)CCCC2(C)C)c(OC)c(C(C)C)c1OC
InChIInChI=1S/C23H34O4/c1-14(2)19-21(26-7)16(13-18(25-6)22(19)27-8)12-17(24)20-15(3)10-9-11-23(20,4)5/h13-14H,9-12H2,1-8H3
InChIKeyMYOUFRIBHAUZOO-UHFFFAOYSA-N
MW374.52 g/mol
LogP5.47
Rot. Bonds7

About 2-(2,4,5-trimethoxy-3-propan-2-ylphenyl)-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone

2-(2,4,5-trimethoxy-3-propan-2-ylphenyl)-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone (PubChem CID 14635025) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 2-(2,4,5-trimethoxy-3-propan-2-ylphenyl)-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,4,5-trimethoxy-3-propan-2-ylphenyl)-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone
PubChem CID14635025
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name2-(2,4,5-trimethoxy-3-propan-2-ylphenyl)-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone
SMILESCOc1cc(CC(=O)C2=C(C)CCCC2(C)C)c(OC)c(C(C)C)c1OC
InChIInChI=1S/C23H34O4/c1-14(2)19-21(26-7)16(13-18(25-6)22(19)27-8)12-17(24)20-15(3)10-9-11-23(20,4)5/h13-14H,9-12H2,1-8H3
InChIKeyMYOUFRIBHAUZOO-UHFFFAOYSA-N
XLogP5.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2,4,5-trimethoxy-3-propan-2-ylphenyl)-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone with MolForge

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Related Compounds

(2,4,5-trimethoxy-3-propan-2-ylphenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanol
CID 102297278
bis[4-oxo-4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-yl] butanedioate
CID 91469127
4,6,7-trimethoxy-8-propan-2-ylnaphthalene-2-carboxylic acid
CID 11088021
methyl (6R)-2,6-dimethyl-6-propan-2-ylcyclohexene-1-carboxylate
CID 101374950
1-(6-bromo-3,4-dimethoxy-2-propan-2-ylphenyl)cyclopropan-1-amine
CID 117499483
2-(3-chloro-2,4,5-trimethoxyphenyl)acetic acid
CID 117406003
(4-ethylphenyl)-(2,6,6-trimethylcyclohexen-1-yl)methanone
CID 54759356
(1E,4E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 71472183
[1-(6-chloro-3,4-dimethoxy-2-propan-2-ylphenyl)cyclopropyl]methanamine
CID 117456574
methyl 2-(6-chloro-3,4-dimethoxy-2-propan-2-ylphenyl)-2-hydroxyacetate
CID 117487579
(3R,4S)-4-hydroxy-3-[(2,6,6-trimethylcyclohexen-1-yl)methyl]pentan-2-one
CID 14809640
methyl 2-(2,5-dimethoxy-3,4-dimethylphenyl)acetate
CID 15812003

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trimethoxy-3-propan-2-ylphenyl)-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone?
The IUPAC name of 2-(2,4,5-trimethoxy-3-propan-2-ylphenyl)-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone (CID 14635025) is 2-(2,4,5-trimethoxy-3-propan-2-ylphenyl)-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone.
What is the SMILES notation for 2-(2,4,5-trimethoxy-3-propan-2-ylphenyl)-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone?
The canonical SMILES for 2-(2,4,5-trimethoxy-3-propan-2-ylphenyl)-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone is COc1cc(CC(=O)C2=C(C)CCCC2(C)C)c(OC)c(C(C)C)c1OC.
What is the InChIKey of 2-(2,4,5-trimethoxy-3-propan-2-ylphenyl)-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone?
The InChIKey is MYOUFRIBHAUZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O4/c1-14(2)19-21(26-7)16(13-18(25-6)22(19)27-8)12-17(24)20-15(3)10-9-11-23(20,4)5/h13-14H,9-12H2,1-8H3.
What are the key properties of 2-(2,4,5-trimethoxy-3-propan-2-ylphenyl)-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone?
2-(2,4,5-trimethoxy-3-propan-2-ylphenyl)-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone has a molecular weight of 374.52 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trimethoxy-3-propan-2-ylphenyl)-1-(2,6,6-trimethylcyclohexen-1-yl)ethanone is sourced from PubChem (CID 14635025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).