[3-methoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl] benzoate

C23H30O3 — CID 91096174

IUPAC[3-methoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl] benzoate
SMILESCOC(C)(C=COC(=O)c1ccccc1)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C23H30O3/c1-18-10-9-14-22(2,3)20(18)13-15-23(4,25-5)16-17-26-21(24)19-11-7-6-8-12-19/h6-8,11-13,15-17H,9-10,14H2,1-5H3
InChIKeyAAIJQJKPWORDRA-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.84
Rot. Bonds6

About [3-methoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl] benzoate

[3-methoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl] benzoate (PubChem CID 91096174) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is [3-methoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl] benzoate.

Molecular Properties

Compound Name[3-methoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl] benzoate
PubChem CID91096174
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name[3-methoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl] benzoate
SMILESCOC(C)(C=COC(=O)c1ccccc1)C=CC1=C(C)CCCC1(C)C
InChIInChI=1S/C23H30O3/c1-18-10-9-14-22(2,3)20(18)13-15-23(4,25-5)16-17-26-21(24)19-11-7-6-8-12-19/h6-8,11-13,15-17H,9-10,14H2,1-5H3
InChIKeyAAIJQJKPWORDRA-UHFFFAOYSA-N
XLogP5.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [3-methoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl] benzoate with MolForge

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Related Compounds

(1E,4E)-1-(2-methoxyphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 71456577
3-methyl-5-phenyl-1-(2,6,6-trimethylcyclohexen-1-yl)pent-1-en-4-yn-3-ol
CID 85152034
(1E,3R)-3-methyl-1-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-ol
CID 86310428
3-methyl-5-[2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]penta-2,4-dienoic acid
CID 54540162
2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]benzaldehyde
CID 59086530
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
(1E,4E)-3-methyl-1-(4-methylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-ol
CID 100973619
3-methoxy-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid
CID 13489922
(1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 44591382
4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid
CID 13489919
1-chloro-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-ol
CID 90964728
(E)-N-methoxy-N-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
CID 10561866

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl] benzoate?
The IUPAC name of [3-methoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl] benzoate (CID 91096174) is [3-methoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl] benzoate.
What is the SMILES notation for [3-methoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl] benzoate?
The canonical SMILES for [3-methoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl] benzoate is COC(C)(C=COC(=O)c1ccccc1)C=CC1=C(C)CCCC1(C)C.
What is the InChIKey of [3-methoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl] benzoate?
The InChIKey is AAIJQJKPWORDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-18-10-9-14-22(2,3)20(18)13-15-23(4,25-5)16-17-26-21(24)19-11-7-6-8-12-19/h6-8,11-13,15-17H,9-10,14H2,1-5H3.
What are the key properties of [3-methoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl] benzoate?
[3-methoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl] benzoate has a molecular weight of 354.49 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dienyl] benzoate is sourced from PubChem (CID 91096174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).