[4-methyl-6-(2,2,6-trimethylcyclohexyl)hexa-1,3,5-trienyl] benzoate

C23H30O2 — CID 173303568

IUPAC[4-methyl-6-(2,2,6-trimethylcyclohexyl)hexa-1,3,5-trienyl] benzoate
SMILESCC(C=CC1C(C)CCCC1(C)C)=CC=COC(=O)c1ccccc1
InChIInChI=1S/C23H30O2/c1-18(14-15-21-19(2)11-8-16-23(21,3)4)10-9-17-25-22(24)20-12-6-5-7-13-20/h5-7,9-10,12-15,17,19,21H,8,11,16H2,1-4H3
InChIKeyCJXIKCPXARDXHB-UHFFFAOYSA-N
MW338.49 g/mol
LogP6.32
Rot. Bonds5

About [4-methyl-6-(2,2,6-trimethylcyclohexyl)hexa-1,3,5-trienyl] benzoate

[4-methyl-6-(2,2,6-trimethylcyclohexyl)hexa-1,3,5-trienyl] benzoate (PubChem CID 173303568) has the molecular formula C23H30O2 and a molecular weight of 338.49 g/mol. Its IUPAC name is [4-methyl-6-(2,2,6-trimethylcyclohexyl)hexa-1,3,5-trienyl] benzoate.

Molecular Properties

Compound Name[4-methyl-6-(2,2,6-trimethylcyclohexyl)hexa-1,3,5-trienyl] benzoate
PubChem CID173303568
Molecular FormulaC23H30O2
Molecular Weight338.49 g/mol
Exact Mass338.22
IUPAC Name[4-methyl-6-(2,2,6-trimethylcyclohexyl)hexa-1,3,5-trienyl] benzoate
SMILESCC(C=CC1C(C)CCCC1(C)C)=CC=COC(=O)c1ccccc1
InChIInChI=1S/C23H30O2/c1-18(14-15-21-19(2)11-8-16-23(21,3)4)10-9-17-25-22(24)20-12-6-5-7-13-20/h5-7,9-10,12-15,17,19,21H,8,11,16H2,1-4H3
InChIKeyCJXIKCPXARDXHB-UHFFFAOYSA-N
XLogP6.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,2,6-trimethylcyclohexyl)prop-2-enoic acid
CID 67805353
4-[(1S)-2,2,6-trimethylcyclohexyl]but-3-en-2-one
CID 57031667
methyl (E)-3-[(1R,6R)-2,2,6-trimethylcyclohexyl]prop-2-enoate
CID 87083563
ethyl 3-[(6S)-2,2,6-trimethylcyclohexyl]prop-2-enoate
CID 54446922
[(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate
CID 102600427
[(Z)-prop-1-enyl] benzoate
CID 11412549
(2E,4E)-5-benzoyloxypenta-2,4-dienoic acid
CID 12840355
[(Z)-2-[(1R)-2,2-diphenylcyclopentyl]oxyethenyl] benzoate
CID 11090295
[(E)-2-(2,2-difluorocyclopropyl)ethenyl] benzoate
CID 162574363
2-methoxyethenyl benzoate
CID 68559568
(1-methylcyclopropyl)methyl benzoate
CID 10465127
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683

Frequently Asked Questions

What is the IUPAC name of [4-methyl-6-(2,2,6-trimethylcyclohexyl)hexa-1,3,5-trienyl] benzoate?
The IUPAC name of [4-methyl-6-(2,2,6-trimethylcyclohexyl)hexa-1,3,5-trienyl] benzoate (CID 173303568) is [4-methyl-6-(2,2,6-trimethylcyclohexyl)hexa-1,3,5-trienyl] benzoate.
What is the SMILES notation for [4-methyl-6-(2,2,6-trimethylcyclohexyl)hexa-1,3,5-trienyl] benzoate?
The canonical SMILES for [4-methyl-6-(2,2,6-trimethylcyclohexyl)hexa-1,3,5-trienyl] benzoate is CC(C=CC1C(C)CCCC1(C)C)=CC=COC(=O)c1ccccc1.
What is the InChIKey of [4-methyl-6-(2,2,6-trimethylcyclohexyl)hexa-1,3,5-trienyl] benzoate?
The InChIKey is CJXIKCPXARDXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O2/c1-18(14-15-21-19(2)11-8-16-23(21,3)4)10-9-17-25-22(24)20-12-6-5-7-13-20/h5-7,9-10,12-15,17,19,21H,8,11,16H2,1-4H3.
What are the key properties of [4-methyl-6-(2,2,6-trimethylcyclohexyl)hexa-1,3,5-trienyl] benzoate?
[4-methyl-6-(2,2,6-trimethylcyclohexyl)hexa-1,3,5-trienyl] benzoate has a molecular weight of 338.49 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-6-(2,2,6-trimethylcyclohexyl)hexa-1,3,5-trienyl] benzoate is sourced from PubChem (CID 173303568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).